FAIRMol

Z56811143

ID 1048

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

SMILES: O=S(=O)(c1ccc2[nH]c(SCc3cccc(Cl)c3)nc2c1)N1CCOCC1

Formula: C18H18ClN3O3S2 | MW: 423.9470000000003

LogP: 3.529500000000003 | TPSA: 75.29

HBA/HBD: 5/1 | RotB: 5

InChIKey: BBEBKAGLYIMBCE-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×2

Functional group

Sulfonamide Chlorine Sulfide Ether

Ring system

Benzene ×2 Benzimidazole Imidazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.940083-
DOCK_BASE_INTER_RANK-0.963373-
DOCK_BASE_INTER_RANK-0.978878-
DOCK_BASE_INTER_RANK-1.184350-
DOCK_BASE_INTER_RANK-1.066420-
DOCK_BASE_INTER_RANK-1.172070-
DOCK_BASE_INTER_RANK-1.005930-
DOCK_BASE_INTER_RANK-0.903075-
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_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK0.385418-
DOCK_FINAL_RANK3.670795-
DOCK_FINAL_RANK1.648867-
DOCK_FINAL_RANK2.920851-
DOCK_FINAL_RANK0.481123-
DOCK_FINAL_RANK2.474532-
DOCK_FINAL_RANK0.177480-
DOCK_FINAL_RANK2.184405-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
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:LYS1781-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
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:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_OVERLAP0.634209-
DOCK_MAX_CLASH_OVERLAP0.634140-
DOCK_MAX_CLASH_OVERLAP0.634148-
DOCK_MAX_CLASH_OVERLAP0.634094-
DOCK_MAX_CLASH_OVERLAP0.639886-
DOCK_MAX_CLASH_OVERLAP0.665903-
DOCK_MAX_CLASH_OVERLAP0.639915-
DOCK_MAX_CLASH_OVERLAP0.634148-
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_RANK0.367032-
DOCK_PRE_RANK2.450190-
DOCK_PRE_RANK2.906076-
DOCK_PRE_RANK1.632409-
DOCK_PRE_RANK0.150862-
DOCK_PRE_RANK2.163091-
DOCK_PRE_RANK0.462644-
DOCK_PRE_RANK3.644434-
DOCK_PRIMARY_POSE_ID6059-
DOCK_PRIMARY_POSE_ID2008-
DOCK_PRIMARY_POSE_ID7433-
DOCK_PRIMARY_POSE_ID14909-
DOCK_PRIMARY_POSE_ID8105-
DOCK_PRIMARY_POSE_ID10141-
DOCK_PRIMARY_POSE_ID5392-
DOCK_PRIMARY_POSE_ID2691-
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_t11-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:THR83;A:VAL156;A:VAL31;A:VAL87-
DOCK_SCAFFOLDO=S(=O)(c1ccc2[nH]c(SCc3ccccc3)nc2c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccc2[nH]c(SCc3ccccc3)nc2c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccc2[nH]c(SCc3ccccc3)nc2c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccc2nc(SCc3ccccc3)[nH]c2c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccc2nc(SCc3ccccc3)[nH]c2c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccc2nc(SCc3ccccc3)[nH]c2c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccc2[nH]c(SCc3ccccc3)nc2c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccc2[nH]c(SCc3ccccc3)nc2c1)N1CCOCC1-
DOCK_SCORE-23.799600-
DOCK_SCORE-28.312200-
DOCK_SCORE-31.502500-
DOCK_SCORE-28.241700-
DOCK_SCORE-25.988100-
DOCK_SCORE-24.426700-
DOCK_SCORE-26.166900-
DOCK_SCORE-32.773100-
DOCK_SCORE_INTER-26.429700-
DOCK_SCORE_INTER-24.383000-
DOCK_SCORE_INTER-28.793500-
DOCK_SCORE_INTER-26.011100-
DOCK_SCORE_INTER-25.382200-
DOCK_SCORE_INTER-27.160100-
DOCK_SCORE_INTER-31.646000-
DOCK_SCORE_INTER-31.977500-
DOCK_SCORE_INTER_KCAL-6.212647-
DOCK_SCORE_INTER_KCAL-7.558521-
DOCK_SCORE_INTER_KCAL-5.823782-
DOCK_SCORE_INTER_KCAL-6.312628-
DOCK_SCORE_INTER_KCAL-7.637698-
DOCK_SCORE_INTER_KCAL-6.062437-
DOCK_SCORE_INTER_KCAL-6.487081-
DOCK_SCORE_INTER_KCAL-6.877212-
DOCK_SCORE_INTER_NORM-1.066420-
DOCK_SCORE_INTER_NORM-0.978878-
DOCK_SCORE_INTER_NORM-1.184350-
DOCK_SCORE_INTER_NORM-1.172070-
DOCK_SCORE_INTER_NORM-0.940083-
DOCK_SCORE_INTER_NORM-0.963373-
DOCK_SCORE_INTER_NORM-1.005930-
DOCK_SCORE_INTER_NORM-0.903075-
DOCK_SCORE_INTRA0.481264-
DOCK_SCORE_INTRA-0.043712-
DOCK_SCORE_INTRA0.143487-
DOCK_SCORE_INTRA-1.081660-
DOCK_SCORE_INTRA-0.795672-
DOCK_SCORE_INTRA1.582610-
DOCK_SCORE_INTRA0.262798-
DOCK_SCORE_INTRA0.023013-
DOCK_SCORE_INTRA_KCAL0.114948-
DOCK_SCORE_INTRA_KCAL-0.258350-
DOCK_SCORE_INTRA_KCAL0.005496-
DOCK_SCORE_INTRA_KCAL-0.010440-
DOCK_SCORE_INTRA_KCAL0.378000-
DOCK_SCORE_INTRA_KCAL-0.190043-
DOCK_SCORE_INTRA_KCAL0.062768-
DOCK_SCORE_INTRA_KCAL0.034271-
DOCK_SCORE_INTRA_NORM0.058615-
DOCK_SCORE_INTRA_NORM0.005314-
DOCK_SCORE_INTRA_NORM0.000852-
DOCK_SCORE_INTRA_NORM-0.029469-
DOCK_SCORE_INTRA_NORM0.009733-
DOCK_SCORE_INTRA_NORM-0.001619-
DOCK_SCORE_INTRA_NORM-0.040062-
DOCK_SCORE_INTRA_NORM0.017825-
DOCK_SCORE_KCAL-5.834220-
DOCK_SCORE_KCAL-7.524246-
DOCK_SCORE_KCAL-6.249859-
DOCK_SCORE_KCAL-5.684439-
DOCK_SCORE_KCAL-6.207154-
DOCK_SCORE_KCAL-6.745417-
DOCK_SCORE_KCAL-6.762256-
DOCK_SCORE_KCAL-7.827724-
DOCK_SCORE_NORM-0.904694-
DOCK_SCORE_NORM-1.213820-
DOCK_SCORE_NORM-1.048600-
DOCK_SCORE_NORM-1.045990-
DOCK_SCORE_NORM-1.166760-
DOCK_SCORE_NORM-0.969145-
DOCK_SCORE_NORM-0.881467-
DOCK_SCORE_NORM-0.962521-
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_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H18ClN3O3S2-
DOCK_SOURCE_FORMULAC18H18ClN3O3S2-
DOCK_SOURCE_FORMULAC18H18ClN3O3S2-
DOCK_SOURCE_FORMULAC18H18ClN3O3S2-
DOCK_SOURCE_FORMULAC18H18ClN3O3S2-
DOCK_SOURCE_FORMULAC18H18ClN3O3S2-
DOCK_SOURCE_FORMULAC18H18ClN3O3S2-
DOCK_SOURCE_FORMULAC18H18ClN3O3S2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.529500-
DOCK_SOURCE_LOGP3.529500-
DOCK_SOURCE_LOGP3.529500-
DOCK_SOURCE_LOGP3.529500-
DOCK_SOURCE_LOGP3.529500-
DOCK_SOURCE_LOGP3.529500-
DOCK_SOURCE_LOGP3.529500-
DOCK_SOURCE_LOGP3.529500-
DOCK_SOURCE_MW423.947000-
DOCK_SOURCE_MW423.947000-
DOCK_SOURCE_MW423.947000-
DOCK_SOURCE_MW423.947000-
DOCK_SOURCE_MW423.947000-
DOCK_SOURCE_MW423.947000-
DOCK_SOURCE_MW423.947000-
DOCK_SOURCE_MW423.947000-
DOCK_SOURCE_NAMEZ56811143-
DOCK_SOURCE_NAMEZ56811143-
DOCK_SOURCE_NAMEZ56811143-
DOCK_SOURCE_NAMEZ56811143-
DOCK_SOURCE_NAMEZ56811143-
DOCK_SOURCE_NAMEZ56811143-
DOCK_SOURCE_NAMEZ56811143-
DOCK_SOURCE_NAMEZ56811143-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA75.290000-
DOCK_SOURCE_TPSA75.290000-
DOCK_SOURCE_TPSA75.290000-
DOCK_SOURCE_TPSA75.290000-
DOCK_SOURCE_TPSA75.290000-
DOCK_SOURCE_TPSA75.290000-
DOCK_SOURCE_TPSA75.290000-
DOCK_SOURCE_TPSA75.290000-
DOCK_STRAIN_DELTA14.458907-
DOCK_STRAIN_DELTA10.722319-
DOCK_STRAIN_DELTA21.027753-
DOCK_STRAIN_DELTA14.546077-
DOCK_STRAIN_DELTA19.522030-
DOCK_STRAIN_DELTA17.082002-
DOCK_STRAIN_DELTA12.546833-
DOCK_STRAIN_DELTA21.213690-
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_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT08-
DOCK_TARGETT22-
DOCK_TARGETT03-
DOCK_TARGETT15-
DOCK_TARGETT12-
DOCK_TARGETT09-
EXACT_MASS423.04781111599993Da
FORMULAC18H18ClN3O3S2-
HBA5-
HBD1-
LOGP3.529500000000003-
MOL_WEIGHT423.9470000000003g/mol
QED_SCORE0.6351554736051204-
ROTATABLE_BONDS5-
TPSA75.29A^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
T04 T04 selection_import_t04 1
native pose available
 0.17747997578794278 -23.7996 13 0.68 - Best pose
T03 T03 selection_import_t03 1
native pose available
 0.3854183286431568 -28.2417 12 0.60 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.48112267561454103 -32.7731 14 0.74 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.6488674995043928 -24.4267 9 0.69 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.1844053499869824 -25.9881 13 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.474532204339432 -26.1669 13 0.72 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.9208509696607923 -31.5025 20 0.95 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.6707947545783903 -28.3122 13 0.81 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
658 0.17747997578794278 -0.940083 -23.7996 0 13 13 0.68 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 cofactor-context clash; moderate strain Δ 21.2 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
653 0.3854183286431568 -1.00593 -28.2417 2 14 12 0.60 0.29 0.20 0.20 - no geometry warning; 9 clashes; 2 protein contact clashes Open pose
T08 — T08 1 poses · report selection_import_t08
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
651 0.48112267561454103 -1.18435 -32.7731 4 14 14 0.74 0.33 0.40 0.40 - no geometry warning; 8 clashes; 4 protein contact clashes; 1 cofactor-context clash Open pose
T15 — T15 1 poses · report selection_import_t15
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
655 1.6488674995043928 -0.903075 -24.4267 5 16 9 0.69 - - - - no geometry warning; 8 clashes; 1 protein clash Open pose
T09 — T09 1 poses · report selection_import_t09
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
641 2.1844053499869824 -0.963373 -25.9881 3 18 13 0.62 0.00 0.00 0.00 - no geometry warning; 9 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
659 2.474532204339432 -0.978878 -26.1669 3 15 13 0.72 0.40 0.40 0.75 - no geometry warning; 9 clashes; 1 protein clash 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
671 2.9208509696607923 -1.17207 -31.5025 10 25 20 0.95 0.33 0.36 0.45 - no geometry warning; 9 clashes; 1 protein clash 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
653 3.6707947545783903 -1.06642 -28.3122 8 16 13 0.81 0.50 0.50 0.60 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 21.0 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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