FAIRMol

Z56831485

ID 160

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2

Formula: C22H21ClN2O3S2 | MW: 461.00800000000004

LogP: 5.6418200000000045 | TPSA: 75.27

HBA/HBD: 4/2 | RotB: 5

InChIKey: OOQZZTUJCFTHBO-UHFFFAOYSA-N

Recognized patterns

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

NameValueUnit
DOCK_BASE_INTER_RANK-0.849760-
DOCK_BASE_INTER_RANK-0.772420-
DOCK_BASE_INTER_RANK-0.730931-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK4.305461-
DOCK_FINAL_RANK3.245705-
DOCK_FINAL_RANK5.591432-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614387-
DOCK_MAX_CLASH_OVERLAP0.619118-
DOCK_MAX_CLASH_OVERLAP0.619051-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.109653-
DOCK_PRE_RANK2.754239-
DOCK_PRE_RANK4.689186-
DOCK_PRIMARY_POSE_ID3258-
DOCK_PRIMARY_POSE_ID8538-
DOCK_PRIMARY_POSE_ID17745-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER86;B:THR83;B:VAL87-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1cc2c(s1)CCCC2-
DOCK_SCORE-24.640200-
DOCK_SCORE-21.829000-
DOCK_SCORE-18.609300-
DOCK_SCORE_INTER-25.492800-
DOCK_SCORE_INTER-23.172600-
DOCK_SCORE_INTER-21.927900-
DOCK_SCORE_INTER_KCAL-6.088853-
DOCK_SCORE_INTER_KCAL-5.534683-
DOCK_SCORE_INTER_KCAL-5.237391-
DOCK_SCORE_INTER_NORM-0.849760-
DOCK_SCORE_INTER_NORM-0.772420-
DOCK_SCORE_INTER_NORM-0.730931-
DOCK_SCORE_INTRA0.852591-
DOCK_SCORE_INTRA1.343600-
DOCK_SCORE_INTRA3.316300-
DOCK_SCORE_INTRA_KCAL0.203638-
DOCK_SCORE_INTRA_KCAL0.320913-
DOCK_SCORE_INTRA_KCAL0.792085-
DOCK_SCORE_INTRA_NORM0.028420-
DOCK_SCORE_INTRA_NORM0.044787-
DOCK_SCORE_INTRA_NORM0.110543-
DOCK_SCORE_KCAL-5.885213-
DOCK_SCORE_KCAL-5.213769-
DOCK_SCORE_KCAL-4.444757-
DOCK_SCORE_NORM-0.821340-
DOCK_SCORE_NORM-0.727633-
DOCK_SCORE_NORM-0.620310-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.002336-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000078-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21ClN2O3S2-
DOCK_SOURCE_FORMULAC22H21ClN2O3S2-
DOCK_SOURCE_FORMULAC22H21ClN2O3S2-
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_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_LOGP5.641820-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_MW461.008000-
DOCK_SOURCE_NAMEZ56831485-
DOCK_SOURCE_NAMEZ56831485-
DOCK_SOURCE_NAMEZ56831485-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_STRAIN_DELTA15.263464-
DOCK_STRAIN_DELTA20.191109-
DOCK_STRAIN_DELTA27.037434-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT09-
EXACT_MASS460.06821221200005Da
FORMULAC22H21ClN2O3S2-
HBA4-
HBD2-
LOGP5.6418200000000045-
MOL_WEIGHT461.00800000000004g/mol
QED_SCORE0.5167752213819962-
ROTATABLE_BONDS5-
TPSA75.27A^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
T04 T04 dockmulti_91311c650f2e_T04 2
native pose available
 3.2457051943392616 -21.829 14 0.74 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 4.305460728446897 -24.6402 16 0.76 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 5.591431873334227 -18.6093 12 0.57 - Best pose
T04 — T04 2 poses · report dockmulti_91311c650f2e_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
1951 3.2457051943392616 -0.77242 -21.829 0 15 14 0.74 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 20.2 Open pose
1950 4.310779197750508 -0.689946 -20.8112 0 15 14 0.74 0.00 0.00 0.00 - no geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 15.6 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
3258 4.305460728446897 -0.84976 -24.6402 1 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 15.3 Open pose
3259 4.7733860476717105 -0.733617 -19.4661 1 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 23.6 Open pose
T09 — T09 2 poses · report dockmulti_91311c650f2e_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
2548 5.591431873334227 -0.730931 -18.6093 1 15 12 0.57 0.00 0.00 0.00 - no geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 27.0 Open pose
2547 10.998310868706044 -0.844482 -18.7227 5 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 26.9 Open pose

Heterocycles & Functional Groups

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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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