FAIRMol

Z108563960

ID 91

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: O=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1ccccc1

Formula: C20H15N3O3S | MW: 377.42500000000007

LogP: 3.390900000000001 | TPSA: 91.92

HBA/HBD: 4/2 | RotB: 4

InChIKey: NWSQNBYPQMUAQH-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Sulfonamide

Ring system

Benzene ×3 Quinazoline Quinoxaline Pyrazine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.866501-
DOCK_BASE_INTER_RANK-0.909823-
DOCK_BASE_INTER_RANK-0.858258-
DOCK_BASE_INTER_RANK-1.074480-
DOCK_BASE_INTER_RANK-0.741479-
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_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.746313-
DOCK_FINAL_RANK3.713873-
DOCK_FINAL_RANK8.435072-
DOCK_FINAL_RANK4.709895-
DOCK_FINAL_RANK3.188679-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
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_OVERLAP0.626756-
DOCK_MAX_CLASH_OVERLAP0.624168-
DOCK_MAX_CLASH_OVERLAP0.703073-
DOCK_MAX_CLASH_OVERLAP0.624086-
DOCK_MAX_CLASH_OVERLAP0.626765-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK3.141331-
DOCK_PRE_RANK3.006569-
DOCK_PRE_RANK7.977503-
DOCK_PRE_RANK4.023533-
DOCK_PRE_RANK3.066969-
DOCK_PRIMARY_POSE_ID2460-
DOCK_PRIMARY_POSE_ID5746-
DOCK_PRIMARY_POSE_ID9640-
DOCK_PRIMARY_POSE_ID11402-
DOCK_PRIMARY_POSE_ID43850-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER86;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-21.600200-
DOCK_SCORE-22.428200-
DOCK_SCORE-20.788000-
DOCK_SCORE-26.783700-
DOCK_SCORE-20.380100-
DOCK_SCORE_INTER-23.395500-
DOCK_SCORE_INTER-24.565200-
DOCK_SCORE_INTER-23.173000-
DOCK_SCORE_INTER-29.011000-
DOCK_SCORE_INTER-20.019900-
DOCK_SCORE_INTER_KCAL-5.587922-
DOCK_SCORE_INTER_KCAL-5.867300-
DOCK_SCORE_INTER_KCAL-5.534778-
DOCK_SCORE_INTER_KCAL-6.929161-
DOCK_SCORE_INTER_KCAL-4.781673-
DOCK_SCORE_INTER_NORM-0.866501-
DOCK_SCORE_INTER_NORM-0.909823-
DOCK_SCORE_INTER_NORM-0.858258-
DOCK_SCORE_INTER_NORM-1.074480-
DOCK_SCORE_INTER_NORM-0.741479-
DOCK_SCORE_INTRA1.795330-
DOCK_SCORE_INTRA2.137040-
DOCK_SCORE_INTRA2.384940-
DOCK_SCORE_INTRA2.227270-
DOCK_SCORE_INTRA-0.360178-
DOCK_SCORE_INTRA_KCAL0.428807-
DOCK_SCORE_INTRA_KCAL0.510423-
DOCK_SCORE_INTRA_KCAL0.569633-
DOCK_SCORE_INTRA_KCAL0.531975-
DOCK_SCORE_INTRA_KCAL-0.086027-
DOCK_SCORE_INTRA_NORM0.066494-
DOCK_SCORE_INTRA_NORM0.079150-
DOCK_SCORE_INTRA_NORM0.088331-
DOCK_SCORE_INTRA_NORM0.082492-
DOCK_SCORE_INTRA_NORM-0.013340-
DOCK_SCORE_KCAL-5.159121-
DOCK_SCORE_KCAL-5.356886-
DOCK_SCORE_KCAL-4.965131-
DOCK_SCORE_KCAL-6.397180-
DOCK_SCORE_KCAL-4.867705-
DOCK_SCORE_NORM-0.800007-
DOCK_SCORE_NORM-0.830673-
DOCK_SCORE_NORM-0.769927-
DOCK_SCORE_NORM-0.991989-
DOCK_SCORE_NORM-0.754819-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC20H15N3O3S-
DOCK_SOURCE_FORMULAC20H15N3O3S-
DOCK_SOURCE_FORMULAC20H15N3O3S-
DOCK_SOURCE_FORMULAC20H15N3O3S-
DOCK_SOURCE_FORMULAC20H15N3O3S-
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_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.390900-
DOCK_SOURCE_LOGP3.390900-
DOCK_SOURCE_LOGP3.390900-
DOCK_SOURCE_LOGP3.390900-
DOCK_SOURCE_LOGP3.390900-
DOCK_SOURCE_MW377.425000-
DOCK_SOURCE_MW377.425000-
DOCK_SOURCE_MW377.425000-
DOCK_SOURCE_MW377.425000-
DOCK_SOURCE_MW377.425000-
DOCK_SOURCE_NAMEZ108563960-
DOCK_SOURCE_NAMEZ108563960-
DOCK_SOURCE_NAMEZ108563960-
DOCK_SOURCE_NAMEZ108563960-
DOCK_SOURCE_NAMEZ108563960-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA91.920000-
DOCK_SOURCE_TPSA91.920000-
DOCK_SOURCE_TPSA91.920000-
DOCK_SOURCE_TPSA91.920000-
DOCK_SOURCE_TPSA91.920000-
DOCK_STRAIN_DELTA22.083039-
DOCK_STRAIN_DELTA23.788398-
DOCK_STRAIN_DELTA19.626138-
DOCK_STRAIN_DELTA23.439357-
DOCK_STRAIN_DELTA14.028507-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT18-
EXACT_MASS377.08341234000005Da
FORMULAC20H15N3O3S-
HBA4-
HBD2-
LOGP3.390900000000001-
MOL_WEIGHT377.42500000000007g/mol
QED_SCORE0.5701685685148165-
ROTATABLE_BONDS4-
TPSA91.92A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T18 T18 dockmulti_91311c650f2e_T18 2
native pose available
 3.1886793116212595 -20.3801 8 0.62 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 3.7138734046822024 -22.4282 16 0.80 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 3.746313313204172 -21.6002 12 0.57 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 2
native pose available
 4.7098947576715355 -26.7837 15 0.79 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 8.435071689989822 -20.788 14 0.67 - Best pose
T18 — T18 2 poses · report dockmulti_91311c650f2e_T18
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
1763 3.1886793116212595 -0.741479 -20.3801 2 10 8 0.62 - - - - no geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 14.0 Open pose
1762 3.3001366044298743 -0.728422 -20.2258 3 10 8 0.62 - - - - no geometry warning; 15 clashes; 3 protein contact clashes; moderate strain Δ 12.2 Open pose
T03 — T03 2 poses · report dockmulti_91311c650f2e_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
2428 3.7138734046822024 -0.909823 -22.4282 1 17 16 0.80 0.14 0.20 0.20 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 23.8 Open pose
2429 5.595893630632348 -0.97743 -23.6679 1 18 14 0.70 0.14 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 7 protein contact clashes; moderate strain Δ 18.3 Open pose
T02 — T02 2 poses · report dockmulti_91311c650f2e_T02
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
2460 3.746313313204172 -0.866501 -21.6002 1 14 12 0.57 0.20 0.20 0.20 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 22.1 Open pose
2459 6.595580972599691 -0.972905 -25.4432 2 17 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 14.3 Open pose
T07 — T07 2 poses · report dockmulti_91311c650f2e_T07
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
964 4.7098947576715355 -1.07448 -26.7837 2 16 15 0.79 0.00 0.00 0.20 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 23.4 Open pose
965 5.31750172013611 -1.09833 -28.1058 3 16 15 0.79 0.00 0.00 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 18.5 Open pose
T06 — T06 2 poses · report dockmulti_91311c650f2e_T06
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
1061 8.435071689989822 -0.858258 -20.788 1 15 14 0.67 0.00 0.00 0.00 - no geometry warning; 15 clashes; 19 protein contact clashes; moderate strain Δ 19.6 Open pose
1060 7.82507918816123 -0.873952 -22.2228 2 15 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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