FAIRMol

Z334929348

ID 1599

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: NS(=O)(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1

Formula: C13H12Cl2N2O3S | MW: 347.22300000000007

LogP: 2.958500000000001 | TPSA: 92.42

HBA/HBD: 4/3 | RotB: 4

InChIKey: LQYZOJLODAHKHF-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Phenol Sulfonamide Chlorine ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.152790-
DOCK_BASE_INTER_RANK-1.211230-
DOCK_BASE_INTER_RANK-1.379680-
DOCK_BASE_INTER_RANK-1.389280-
DOCK_BASE_INTER_RANK-1.692340-
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_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.043354-
DOCK_FINAL_RANK4.155338-
DOCK_FINAL_RANK3.774461-
DOCK_FINAL_RANK3.964107-
DOCK_FINAL_RANK4.512175-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
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:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_MAX_CLASH_OVERLAP0.610230-
DOCK_MAX_CLASH_OVERLAP0.610270-
DOCK_MAX_CLASH_OVERLAP0.609387-
DOCK_MAX_CLASH_OVERLAP0.609367-
DOCK_MAX_CLASH_OVERLAP0.609390-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.018860-
DOCK_PRE_RANK4.117554-
DOCK_PRE_RANK3.760492-
DOCK_PRE_RANK3.948564-
DOCK_PRE_RANK4.473055-
DOCK_PRIMARY_POSE_ID2592-
DOCK_PRIMARY_POSE_ID6649-
DOCK_PRIMARY_POSE_ID7346-
DOCK_PRIMARY_POSE_ID8002-
DOCK_PRIMARY_POSE_ID14805-
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_t04-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;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:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ASN41;A:ASP68;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:LEU31;A:LEU39;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDc1ccc(CNc2ccccc2)cc1-
DOCK_SCAFFOLDc1ccc(CNc2ccccc2)cc1-
DOCK_SCAFFOLDc1ccc(CNc2ccccc2)cc1-
DOCK_SCAFFOLDc1ccc(CNc2ccccc2)cc1-
DOCK_SCAFFOLDc1ccc(CNc2ccccc2)cc1-
DOCK_SCORE-22.470000-
DOCK_SCORE-20.715100-
DOCK_SCORE-28.108800-
DOCK_SCORE-29.484300-
DOCK_SCORE-31.432500-
DOCK_SCORE_INTER-24.208500-
DOCK_SCORE_INTER-25.435800-
DOCK_SCORE_INTER-28.973300-
DOCK_SCORE_INTER-29.174900-
DOCK_SCORE_INTER-35.539200-
DOCK_SCORE_INTER_KCAL-5.782103-
DOCK_SCORE_INTER_KCAL-6.075239-
DOCK_SCORE_INTER_KCAL-6.920157-
DOCK_SCORE_INTER_KCAL-6.968308-
DOCK_SCORE_INTER_KCAL-8.488396-
DOCK_SCORE_INTER_NORM-1.152790-
DOCK_SCORE_INTER_NORM-1.211230-
DOCK_SCORE_INTER_NORM-1.379680-
DOCK_SCORE_INTER_NORM-1.389280-
DOCK_SCORE_INTER_NORM-1.692340-
DOCK_SCORE_INTRA1.738550-
DOCK_SCORE_INTRA4.720700-
DOCK_SCORE_INTRA0.864519-
DOCK_SCORE_INTRA-0.309370-
DOCK_SCORE_INTRA4.106650-
DOCK_SCORE_INTRA_KCAL0.415246-
DOCK_SCORE_INTRA_KCAL1.127520-
DOCK_SCORE_INTRA_KCAL0.206487-
DOCK_SCORE_INTRA_KCAL-0.073892-
DOCK_SCORE_INTRA_KCAL0.980857-
DOCK_SCORE_INTRA_NORM0.082788-
DOCK_SCORE_INTRA_NORM0.224795-
DOCK_SCORE_INTRA_NORM0.041168-
DOCK_SCORE_INTRA_NORM-0.014732-
DOCK_SCORE_INTRA_NORM0.195555-
DOCK_SCORE_KCAL-5.366870-
DOCK_SCORE_KCAL-4.947719-
DOCK_SCORE_KCAL-6.713674-
DOCK_SCORE_KCAL-7.042207-
DOCK_SCORE_KCAL-7.507527-
DOCK_SCORE_NORM-1.070000-
DOCK_SCORE_NORM-0.986435-
DOCK_SCORE_NORM-1.338510-
DOCK_SCORE_NORM-1.404010-
DOCK_SCORE_NORM-1.496790-
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_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_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_SOURCE_FILET04_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H12Cl2N2O3S-
DOCK_SOURCE_FORMULAC13H12Cl2N2O3S-
DOCK_SOURCE_FORMULAC13H12Cl2N2O3S-
DOCK_SOURCE_FORMULAC13H12Cl2N2O3S-
DOCK_SOURCE_FORMULAC13H12Cl2N2O3S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP2.958500-
DOCK_SOURCE_LOGP2.958500-
DOCK_SOURCE_LOGP2.958500-
DOCK_SOURCE_LOGP2.958500-
DOCK_SOURCE_LOGP2.958500-
DOCK_SOURCE_MW347.223000-
DOCK_SOURCE_MW347.223000-
DOCK_SOURCE_MW347.223000-
DOCK_SOURCE_MW347.223000-
DOCK_SOURCE_MW347.223000-
DOCK_SOURCE_NAMEZ334929348-
DOCK_SOURCE_NAMEZ334929348-
DOCK_SOURCE_NAMEZ334929348-
DOCK_SOURCE_NAMEZ334929348-
DOCK_SOURCE_NAMEZ334929348-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA92.420000-
DOCK_SOURCE_TPSA92.420000-
DOCK_SOURCE_TPSA92.420000-
DOCK_SOURCE_TPSA92.420000-
DOCK_SOURCE_TPSA92.420000-
DOCK_STRAIN_DELTA19.638239-
DOCK_STRAIN_DELTA28.330728-
DOCK_STRAIN_DELTA9.787453-
DOCK_STRAIN_DELTA11.573778-
DOCK_STRAIN_DELTA29.088103-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT22-
EXACT_MASS345.994568604Da
FORMULAC13H12Cl2N2O3S-
HBA4-
HBD3-
LOGP2.958500000000001-
MOL_WEIGHT347.22300000000007g/mol
QED_SCORE0.7928242119860027-
ROTATABLE_BONDS4-
TPSA92.42A^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
 0.0433536241439135 -22.47 11 0.58 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.7744611706346776 -28.1088 14 0.78 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.964106664130674 -29.4843 12 0.75 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.155337874581382 -20.7151 16 0.94 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.512175141844382 -31.4325 14 0.67 - 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
559 0.0433536241439135 -1.15279 -22.47 3 11 11 0.58 0.33 0.40 0.40 - no geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context 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
572 3.7744611706346776 -1.37968 -28.1088 6 17 14 0.78 0.60 0.60 0.75 - no geometry warning; 7 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
550 3.964106664130674 -1.38928 -29.4843 9 16 12 0.75 0.08 0.10 0.30 - no geometry warning; 7 clashes; 3 protein clashes 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
553 4.155337874581382 -1.21123 -20.7151 14 17 16 0.94 0.54 0.64 0.73 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 28.3 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
567 4.512175141844382 -1.69234 -31.4325 13 20 14 0.67 0.33 0.36 0.45 - no geometry warning; 7 clashes; 4 protein clashes; moderate strain Δ 29.1 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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