FAIRMol

Z45614013

ID 3245

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(NS(=O)(=O)c2ccccc2)cc1

Formula: C12H12N2O4S2 | MW: 312.372

LogP: 1.1348 | TPSA: 106.32999999999998

HBA/HBD: 4/2 | RotB: 4

InChIKey: FOOYRJIJNYBGIF-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 ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Sulfonamide ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.260270-
DOCK_BASE_INTER_RANK-1.331970-
DOCK_BASE_INTER_RANK-1.815160-
DOCK_BASE_INTER_RANK-1.129080-
DOCK_BASE_INTER_RANK-1.286000-
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_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.849768-
DOCK_FINAL_RANK2.887175-
DOCK_FINAL_RANK3.698653-
DOCK_FINAL_RANK3.168947-
DOCK_FINAL_RANK2.798095-
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:ALA1111-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2261-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_OVERLAP0.721806-
DOCK_MAX_CLASH_OVERLAP0.624032-
DOCK_MAX_CLASH_OVERLAP0.624037-
DOCK_MAX_CLASH_OVERLAP0.620153-
DOCK_MAX_CLASH_OVERLAP0.623960-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.809056-
DOCK_PRE_RANK2.871295-
DOCK_PRE_RANK3.678566-
DOCK_PRE_RANK3.136683-
DOCK_PRE_RANK2.780794-
DOCK_PRIMARY_POSE_ID5881-
DOCK_PRIMARY_POSE_ID7219-
DOCK_PRIMARY_POSE_ID8573-
DOCK_PRIMARY_POSE_ID11344-
DOCK_PRIMARY_POSE_ID14030-
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_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA: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:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP88;A:CYS70;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PHE238;A:PRO113;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE226;A:ILE285;A:LEU227;A:MET333;A:PHE198;A:SER200;A:TYR221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCORE-22.944000-
DOCK_SCORE-25.824600-
DOCK_SCORE-34.035500-
DOCK_SCORE-21.601600-
DOCK_SCORE-24.682800-
DOCK_SCORE_INTER-25.205300-
DOCK_SCORE_INTER-26.639400-
DOCK_SCORE_INTER-36.303200-
DOCK_SCORE_INTER-22.581600-
DOCK_SCORE_INTER-25.720000-
DOCK_SCORE_INTER_KCAL-6.020185-
DOCK_SCORE_INTER_KCAL-6.362714-
DOCK_SCORE_INTER_KCAL-8.670874-
DOCK_SCORE_INTER_KCAL-5.393525-
DOCK_SCORE_INTER_KCAL-6.143119-
DOCK_SCORE_INTER_NORM-1.260270-
DOCK_SCORE_INTER_NORM-1.331970-
DOCK_SCORE_INTER_NORM-1.815160-
DOCK_SCORE_INTER_NORM-1.129080-
DOCK_SCORE_INTER_NORM-1.286000-
DOCK_SCORE_INTRA2.261340-
DOCK_SCORE_INTRA0.814745-
DOCK_SCORE_INTRA2.267660-
DOCK_SCORE_INTRA0.967518-
DOCK_SCORE_INTRA1.037230-
DOCK_SCORE_INTRA_KCAL0.540112-
DOCK_SCORE_INTRA_KCAL0.194599-
DOCK_SCORE_INTRA_KCAL0.541622-
DOCK_SCORE_INTRA_KCAL0.231088-
DOCK_SCORE_INTRA_KCAL0.247738-
DOCK_SCORE_INTRA_NORM0.113067-
DOCK_SCORE_INTRA_NORM0.040737-
DOCK_SCORE_INTRA_NORM0.113383-
DOCK_SCORE_INTRA_NORM0.048376-
DOCK_SCORE_INTRA_NORM0.051861-
DOCK_SCORE_KCAL-5.480083-
DOCK_SCORE_KCAL-6.168102-
DOCK_SCORE_KCAL-8.129243-
DOCK_SCORE_KCAL-5.159456-
DOCK_SCORE_KCAL-5.895388-
DOCK_SCORE_NORM-1.147200-
DOCK_SCORE_NORM-1.291230-
DOCK_SCORE_NORM-1.701770-
DOCK_SCORE_NORM-1.080080-
DOCK_SCORE_NORM-1.234140-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.012497-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000625-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H12N2O4S2-
DOCK_SOURCE_FORMULAC12H12N2O4S2-
DOCK_SOURCE_FORMULAC12H12N2O4S2-
DOCK_SOURCE_FORMULAC12H12N2O4S2-
DOCK_SOURCE_FORMULAC12H12N2O4S2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP1.134800-
DOCK_SOURCE_LOGP1.134800-
DOCK_SOURCE_LOGP1.134800-
DOCK_SOURCE_LOGP1.134800-
DOCK_SOURCE_LOGP1.134800-
DOCK_SOURCE_MW312.372000-
DOCK_SOURCE_MW312.372000-
DOCK_SOURCE_MW312.372000-
DOCK_SOURCE_MW312.372000-
DOCK_SOURCE_MW312.372000-
DOCK_SOURCE_NAMEZ45614013-
DOCK_SOURCE_NAMEZ45614013-
DOCK_SOURCE_NAMEZ45614013-
DOCK_SOURCE_NAMEZ45614013-
DOCK_SOURCE_NAMEZ45614013-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_STRAIN_DELTA29.970603-
DOCK_STRAIN_DELTA11.937493-
DOCK_STRAIN_DELTA16.018971-
DOCK_STRAIN_DELTA25.014850-
DOCK_STRAIN_DELTA13.403809-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS312.023848864Da
FORMULAC12H12N2O4S2-
HBA4-
HBD2-
LOGP1.1348-
MOL_WEIGHT312.372g/mol
QED_SCORE0.8822778654420603-
ROTATABLE_BONDS4-
TPSA106.32999999999998A^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
T09 T09 selection_import_t09 1
native pose available
 1.849767598748503 -22.944 10 0.48 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.798095488823452 -24.6828 13 0.93 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.8871749129701585 -25.8246 14 0.78 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.1689469733012934 -21.6016 3 0.25 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.6986528364012434 -34.0355 15 0.79 - Best 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
463 1.849767598748503 -1.26027 -22.944 9 14 10 0.48 0.14 0.33 0.50 - no geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 30.0 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
472 2.798095488823452 -1.286 -24.6828 11 15 13 0.93 0.50 0.67 0.62 - no geometry warning; 7 clashes; 2 protein clashes 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
445 2.8871749129701585 -1.33197 -25.8246 5 14 14 0.78 0.60 0.60 0.75 - no geometry warning; 7 clashes; 2 protein clashes Open pose
T17 — T17 1 poses · report selection_import_t17
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
501 3.1689469733012934 -1.12908 -21.6016 7 15 3 0.25 0.00 0.00 0.00 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 25.0 Open pose
T13 — T13 1 poses · report selection_import_t13
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
443 3.6986528364012434 -1.81516 -34.0355 8 21 15 0.79 0.56 0.43 0.57 - no geometry warning; 7 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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