FAIRMol

Z28653510

ID 3723

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

SMILES: O/C(=N\c1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1

Formula: C16H11ClFN3OS2 | MW: 379.869

LogP: 5.2592000000000025 | TPSA: 58.370000000000005

HBA/HBD: 5/1 | RotB: 5

InChIKey: RRUPAPKNLGSWQG-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×3 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Chlorine Fluorine Sulfide Imine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.019060-
DOCK_BASE_INTER_RANK-1.120110-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK2.702490-
DOCK_FINAL_RANK2.178139-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.619679-
DOCK_MAX_CLASH_OVERLAP0.618941-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.652786-
DOCK_PRE_RANK2.139162-
DOCK_PRIMARY_POSE_ID7191-
DOCK_PRIMARY_POSE_ID7862-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_SCAFFOLDC(=Nc1nnc(SCc2ccccc2)s1)c1ccccc1-
DOCK_SCAFFOLDC(=Nc1nnc(SCc2ccccc2)s1)c1ccccc1-
DOCK_SCORE-35.830500-
DOCK_SCORE-38.276400-
DOCK_SCORE_INTER-24.457400-
DOCK_SCORE_INTER-26.882700-
DOCK_SCORE_INTER_KCAL-5.841552-
DOCK_SCORE_INTER_KCAL-6.420825-
DOCK_SCORE_INTER_NORM-1.019060-
DOCK_SCORE_INTER_NORM-1.120110-
DOCK_SCORE_INTRA-11.373100-
DOCK_SCORE_INTRA-11.393700-
DOCK_SCORE_INTRA_KCAL-2.716419-
DOCK_SCORE_INTRA_KCAL-2.721340-
DOCK_SCORE_INTRA_NORM-0.473880-
DOCK_SCORE_INTRA_NORM-0.474738-
DOCK_SCORE_KCAL-8.557972-
DOCK_SCORE_KCAL-9.142165-
DOCK_SCORE_NORM-1.492940-
DOCK_SCORE_NORM-1.594850-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H11ClFN3OS2-
DOCK_SOURCE_FORMULAC16H11ClFN3OS2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP5.259200-
DOCK_SOURCE_LOGP5.259200-
DOCK_SOURCE_MW379.869000-
DOCK_SOURCE_MW379.869000-
DOCK_SOURCE_NAMEZ28653510-
DOCK_SOURCE_NAMEZ28653510-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA58.370000-
DOCK_SOURCE_TPSA58.370000-
DOCK_STRAIN_DELTA34.628479-
DOCK_STRAIN_DELTA29.008052-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT12-
EXACT_MASS379.001609872Da
FORMULAC16H11ClFN3OS2-
HBA5-
HBD1-
LOGP5.2592000000000025-
MOL_WEIGHT379.869g/mol
QED_SCORE0.3729569252327855-
ROTATABLE_BONDS5-
TPSA58.370000000000005A^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
T12 T12 selection_import_t12 1
native pose available
 2.1781393459489524 -38.2764 13 0.81 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.702489765404274 -35.8305 13 0.72 - Best 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
410 2.1781393459489524 -1.12011 -38.2764 8 13 13 0.81 0.42 0.30 0.30 - no geometry warning; 10 clashes; 1 protein clash; very favorable intra outlier; moderate strain Δ 29.0 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
417 2.702489765404274 -1.01906 -35.8305 5 13 13 0.72 0.20 0.20 0.50 - no geometry warning; 12 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 34.6 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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