FAIRMol

Z30857987

ID 1159

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(Cl)cc2)cc1

Formula: C16H17ClN2O3S | MW: 352.84299999999996

LogP: 1.8888 | TPSA: 89.25999999999999

HBA/HBD: 3/2 | RotB: 6

InChIKey: GWTJPQWQEBUCJR-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Chlorine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.188850-
DOCK_BASE_INTER_RANK-1.207090-
DOCK_BASE_INTER_RANK-1.060260-
DOCK_BASE_INTER_RANK-1.103110-
DOCK_BASE_INTER_RANK-1.326510-
DOCK_BASE_INTER_RANK-1.360190-
DOCK_BASE_INTER_RANK-1.047250-
DOCK_BASE_INTER_RANK-1.489180-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.654296-
DOCK_FINAL_RANK3.504691-
DOCK_FINAL_RANK3.934371-
DOCK_FINAL_RANK2.715783-
DOCK_FINAL_RANK3.471849-
DOCK_FINAL_RANK0.220302-
DOCK_FINAL_RANK4.168656-
DOCK_FINAL_RANK3.058713-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1021-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA1821-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER991-
DOCK_IFP::A:THR2171-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET751-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617174-
DOCK_MAX_CLASH_OVERLAP0.617285-
DOCK_MAX_CLASH_OVERLAP0.617191-
DOCK_MAX_CLASH_OVERLAP0.617181-
DOCK_MAX_CLASH_OVERLAP0.617202-
DOCK_MAX_CLASH_OVERLAP0.617244-
DOCK_MAX_CLASH_OVERLAP0.617177-
DOCK_MAX_CLASH_OVERLAP0.617213-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.640404-
DOCK_PRE_RANK3.483890-
DOCK_PRE_RANK3.918335-
DOCK_PRE_RANK2.701826-
DOCK_PRE_RANK3.459729-
DOCK_PRE_RANK0.201794-
DOCK_PRE_RANK4.152674-
DOCK_PRE_RANK3.041023-
DOCK_PRIMARY_POSE_ID1922-
DOCK_PRIMARY_POSE_ID3256-
DOCK_PRIMARY_POSE_ID6652-
DOCK_PRIMARY_POSE_ID7347-
DOCK_PRIMARY_POSE_ID8004-
DOCK_PRIMARY_POSE_ID12755-
DOCK_PRIMARY_POSE_ID14140-
DOCK_PRIMARY_POSE_ID14808-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO50;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR217;A:VAL187;A:VAL188-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:SER99;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(Cc1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)NCCc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1ccccc1)NCCc1ccccc1-
DOCK_SCORE-26.878700-
DOCK_SCORE-25.438400-
DOCK_SCORE-20.214800-
DOCK_SCORE-22.192400-
DOCK_SCORE-28.785400-
DOCK_SCORE-30.399300-
DOCK_SCORE-22.640600-
DOCK_SCORE-33.393000-
DOCK_SCORE_INTER-27.343500-
DOCK_SCORE_INTER-27.763200-
DOCK_SCORE_INTER-24.385900-
DOCK_SCORE_INTER-25.371500-
DOCK_SCORE_INTER-30.509800-
DOCK_SCORE_INTER-31.284400-
DOCK_SCORE_INTER-24.086700-
DOCK_SCORE_INTER-34.251200-
DOCK_SCORE_INTER_KCAL-6.530886-
DOCK_SCORE_INTER_KCAL-6.631129-
DOCK_SCORE_INTER_KCAL-5.824475-
DOCK_SCORE_INTER_KCAL-6.059881-
DOCK_SCORE_INTER_KCAL-7.287144-
DOCK_SCORE_INTER_KCAL-7.472154-
DOCK_SCORE_INTER_KCAL-5.753012-
DOCK_SCORE_INTER_KCAL-8.180762-
DOCK_SCORE_INTER_NORM-1.188850-
DOCK_SCORE_INTER_NORM-1.207090-
DOCK_SCORE_INTER_NORM-1.060260-
DOCK_SCORE_INTER_NORM-1.103110-
DOCK_SCORE_INTER_NORM-1.326510-
DOCK_SCORE_INTER_NORM-1.360190-
DOCK_SCORE_INTER_NORM-1.047250-
DOCK_SCORE_INTER_NORM-1.489180-
DOCK_SCORE_INTRA0.464804-
DOCK_SCORE_INTRA2.324790-
DOCK_SCORE_INTRA4.171050-
DOCK_SCORE_INTRA3.179120-
DOCK_SCORE_INTRA1.724410-
DOCK_SCORE_INTRA0.885146-
DOCK_SCORE_INTRA1.446120-
DOCK_SCORE_INTRA0.858229-
DOCK_SCORE_INTRA_KCAL0.111017-
DOCK_SCORE_INTRA_KCAL0.555267-
DOCK_SCORE_INTRA_KCAL0.996239-
DOCK_SCORE_INTRA_KCAL0.759320-
DOCK_SCORE_INTRA_KCAL0.411868-
DOCK_SCORE_INTRA_KCAL0.211414-
DOCK_SCORE_INTRA_KCAL0.345400-
DOCK_SCORE_INTRA_KCAL0.204985-
DOCK_SCORE_INTRA_NORM0.020209-
DOCK_SCORE_INTRA_NORM0.101078-
DOCK_SCORE_INTRA_NORM0.181350-
DOCK_SCORE_INTRA_NORM0.138223-
DOCK_SCORE_INTRA_NORM0.074974-
DOCK_SCORE_INTRA_NORM0.038485-
DOCK_SCORE_INTRA_NORM0.062875-
DOCK_SCORE_INTRA_NORM0.037314-
DOCK_SCORE_KCAL-6.419870-
DOCK_SCORE_KCAL-6.075860-
DOCK_SCORE_KCAL-4.828224-
DOCK_SCORE_KCAL-5.300566-
DOCK_SCORE_KCAL-6.875278-
DOCK_SCORE_KCAL-7.260751-
DOCK_SCORE_KCAL-5.407617-
DOCK_SCORE_KCAL-7.975784-
DOCK_SCORE_NORM-1.168640-
DOCK_SCORE_NORM-1.106020-
DOCK_SCORE_NORM-0.878906-
DOCK_SCORE_NORM-0.964887-
DOCK_SCORE_NORM-1.251540-
DOCK_SCORE_NORM-1.321710-
DOCK_SCORE_NORM-0.984374-
DOCK_SCORE_NORM-1.451870-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H17ClN2O3S-
DOCK_SOURCE_FORMULAC16H17ClN2O3S-
DOCK_SOURCE_FORMULAC16H17ClN2O3S-
DOCK_SOURCE_FORMULAC16H17ClN2O3S-
DOCK_SOURCE_FORMULAC16H17ClN2O3S-
DOCK_SOURCE_FORMULAC16H17ClN2O3S-
DOCK_SOURCE_FORMULAC16H17ClN2O3S-
DOCK_SOURCE_FORMULAC16H17ClN2O3S-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP1.888800-
DOCK_SOURCE_LOGP1.888800-
DOCK_SOURCE_LOGP1.888800-
DOCK_SOURCE_LOGP1.888800-
DOCK_SOURCE_LOGP1.888800-
DOCK_SOURCE_LOGP1.888800-
DOCK_SOURCE_LOGP1.888800-
DOCK_SOURCE_LOGP1.888800-
DOCK_SOURCE_MW352.843000-
DOCK_SOURCE_MW352.843000-
DOCK_SOURCE_MW352.843000-
DOCK_SOURCE_MW352.843000-
DOCK_SOURCE_MW352.843000-
DOCK_SOURCE_MW352.843000-
DOCK_SOURCE_MW352.843000-
DOCK_SOURCE_MW352.843000-
DOCK_SOURCE_NAMEZ30857987-
DOCK_SOURCE_NAMEZ30857987-
DOCK_SOURCE_NAMEZ30857987-
DOCK_SOURCE_NAMEZ30857987-
DOCK_SOURCE_NAMEZ30857987-
DOCK_SOURCE_NAMEZ30857987-
DOCK_SOURCE_NAMEZ30857987-
DOCK_SOURCE_NAMEZ30857987-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA89.260000-
DOCK_SOURCE_TPSA89.260000-
DOCK_SOURCE_TPSA89.260000-
DOCK_SOURCE_TPSA89.260000-
DOCK_SOURCE_TPSA89.260000-
DOCK_SOURCE_TPSA89.260000-
DOCK_SOURCE_TPSA89.260000-
DOCK_SOURCE_TPSA89.260000-
DOCK_STRAIN_DELTA9.695383-
DOCK_STRAIN_DELTA16.643263-
DOCK_STRAIN_DELTA12.102587-
DOCK_STRAIN_DELTA9.772177-
DOCK_STRAIN_DELTA7.458526-
DOCK_STRAIN_DELTA14.574420-
DOCK_STRAIN_DELTA12.045681-
DOCK_STRAIN_DELTA13.787568-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT19-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS352.064841084Da
FORMULAC16H17ClN2O3S-
HBA3-
HBD2-
LOGP1.8888-
MOL_WEIGHT352.84299999999996g/mol
QED_SCORE0.8314796136025648-
ROTATABLE_BONDS6-
TPSA89.25999999999999A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T19 T19 selection_import_t19 1
native pose available
 0.2203022561644955 -30.3993 8 0.30 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.6542963930149828 -26.8787 14 0.70 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.71578287337706 -22.1924 12 0.67 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.0587130104782503 -33.393 20 0.95 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.4718491156602886 -28.7854 15 0.94 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.504691433720093 -25.4384 11 0.65 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.9343705953567754 -20.2148 16 0.94 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.168655656750893 -22.6406 13 0.93 - Best pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
554 0.2203022561644955 -1.36019 -30.3993 6 19 8 0.30 0.08 0.20 0.25 - no geometry warning; 7 clashes; 4 protein contact clashes Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
567 1.6542963930149828 -1.18885 -26.8787 5 18 14 0.70 0.14 0.20 0.20 - no geometry warning; 7 clashes; 1 protein clash Open pose
T11 — T11 1 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
573 2.71578287337706 -1.10311 -22.1924 4 19 12 0.67 0.40 0.40 0.50 - no geometry warning; 6 clashes; 2 protein clashes Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
570 3.0587130104782503 -1.48918 -33.393 10 21 20 0.95 0.47 0.45 0.45 - no geometry warning; 6 clashes; 3 protein clashes Open pose
T12 — T12 1 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
552 3.4718491156602886 -1.32651 -28.7854 12 18 15 0.94 0.50 0.50 0.60 - no geometry warning; 6 clashes; 3 protein clashes Open pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
546 3.504691433720093 -1.20709 -25.4384 5 15 11 0.65 0.29 0.33 0.40 - no geometry warning; 9 clashes; 3 protein clashes; 1 severe cofactor-context clash Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
556 3.9343705953567754 -1.06026 -20.2148 13 16 16 0.94 0.62 0.64 0.64 - no geometry warning; 8 clashes; 3 protein clashes Open pose
T21 — T21 1 poses · report selection_import_t21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
582 4.168655656750893 -1.04725 -22.6406 14 17 13 0.93 0.83 0.89 0.88 - no geometry warning; 6 clashes; 3 protein clashes Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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