FAIRMol

Z56566324

ID 1097

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

SMILES: O=S(=O)(/N=C1/C=CC=C/C1=C(/O)Nc1nc(-c2ccccc2)cs1)c1ccc(F)cc1

Formula: C22H16FN3O3S2 | MW: 453.5200000000001

LogP: 5.0866000000000025 | TPSA: 91.64999999999999

HBA/HBD: 6/2 | RotB: 5

InChIKey: LVZZUJCARSYLKU-KMDOOKQSSA-N

Recognized patterns

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

Bio motif

Aza-Michael acceptor H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Fluorine Imine Alkene ×3 Enol ether Dienophile ×2

Ring system

Benzene ×2 Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.205720-
DOCK_BASE_INTER_RANK-0.889187-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK4.812760-
DOCK_FINAL_RANK1.145736-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR831-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.619738-
DOCK_MAX_CLASH_OVERLAP0.723327-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.062774-
DOCK_PRE_RANK4.722635-
DOCK_PRIMARY_POSE_ID1976-
DOCK_PRIMARY_POSE_ID14880-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER86;A:THR83;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA24;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS127;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=S(=O)(N=C1C=CC=CC1=CNc1nc(-c2ccccc2)cs1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(N=C1C=CC=CC1=CNc1nc(-c2ccccc2)cs1)c1ccccc1-
DOCK_SCORE-41.572800-
DOCK_SCORE-32.970800-
DOCK_SCORE_INTER-27.564800-
DOCK_SCORE_INTER-37.377200-
DOCK_SCORE_INTER_KCAL-8.927395-
DOCK_SCORE_INTER_KCAL-6.583742-
DOCK_SCORE_INTER_NORM-0.889187-
DOCK_SCORE_INTER_NORM-1.205720-
DOCK_SCORE_INTRA-5.406000-
DOCK_SCORE_INTRA-4.195560-
DOCK_SCORE_INTRA_KCAL-1.002093-
DOCK_SCORE_INTRA_KCAL-1.291201-
DOCK_SCORE_INTRA_NORM-0.174387-
DOCK_SCORE_INTRA_NORM-0.135341-
DOCK_SCORE_KCAL-7.874944-
DOCK_SCORE_KCAL-9.929497-
DOCK_SCORE_NORM-1.341060-
DOCK_SCORE_NORM-1.063570-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H16FN3O3S2-
DOCK_SOURCE_FORMULAC22H16FN3O3S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP5.086600-
DOCK_SOURCE_LOGP5.086600-
DOCK_SOURCE_MW453.520000-
DOCK_SOURCE_MW453.520000-
DOCK_SOURCE_NAMEZ56566324-
DOCK_SOURCE_NAMEZ56566324-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA91.650000-
DOCK_SOURCE_TPSA91.650000-
DOCK_STRAIN_DELTA51.989503-
DOCK_STRAIN_DELTA49.156494-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT22-
DOCK_TARGETT03-
EXACT_MASS453.06171159200005Da
FORMULAC22H16FN3O3S2-
HBA6-
HBD2-
LOGP5.0866000000000025-
MOL_WEIGHT453.5200000000001g/mol
QED_SCORE0.5254517393010041-
ROTATABLE_BONDS5-
TPSA91.64999999999999A^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
T03 T03 selection_import_t03 1
native pose available
 1.1457364283634885 -32.9708 10 0.50 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.8127599543988175 -41.5728 11 0.52 - Best pose
T03 — T03 1 poses · report selection_import_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
621 1.1457364283634885 -0.889187 -32.9708 4 13 10 0.50 0.29 0.20 0.20 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 49.2 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
642 4.8127599543988175 -1.20572 -41.5728 12 17 11 0.52 0.40 0.36 0.36 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 52.0 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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