FAIRMol

Z115639124

ID 2728

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

SMILES: O=S(=O)(Nc1cccc2cccnc12)c1cccs1

Formula: C13H10N2O2S2 | MW: 290.36899999999997

LogP: 3.097100000000002 | TPSA: 59.06

HBA/HBD: 4/1 | RotB: 3

InChIKey: CPSRVVXBTZFZPM-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Sulfonamide

Ring system

Benzene Pyridine Quinoline Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.589260-
DOCK_BASE_INTER_RANK-1.591060-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.265543-
DOCK_FINAL_RANK3.176275-
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:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.640550-
DOCK_MAX_CLASH_OVERLAP0.640527-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.234444-
DOCK_PRE_RANK3.154956-
DOCK_PRIMARY_POSE_ID4591-
DOCK_PRIMARY_POSE_ID14790-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU39;A:LYS127;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=S(=O)(Nc1cccc2cccnc12)c1cccs1-
DOCK_SCAFFOLDO=S(=O)(Nc1cccc2cccnc12)c1cccs1-
DOCK_SCORE-26.067000-
DOCK_SCORE-28.573000-
DOCK_SCORE_INTER-30.196000-
DOCK_SCORE_INTER-30.230200-
DOCK_SCORE_INTER_KCAL-7.212194-
DOCK_SCORE_INTER_KCAL-7.220362-
DOCK_SCORE_INTER_NORM-1.589260-
DOCK_SCORE_INTER_NORM-1.591060-
DOCK_SCORE_INTRA4.129020-
DOCK_SCORE_INTRA1.657220-
DOCK_SCORE_INTRA_KCAL0.986200-
DOCK_SCORE_INTRA_KCAL0.395820-
DOCK_SCORE_INTRA_NORM0.217317-
DOCK_SCORE_INTRA_NORM0.087222-
DOCK_SCORE_KCAL-6.225999-
DOCK_SCORE_KCAL-6.824547-
DOCK_SCORE_NORM-1.371950-
DOCK_SCORE_NORM-1.503840-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H10N2O2S2-
DOCK_SOURCE_FORMULAC13H10N2O2S2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP3.097100-
DOCK_SOURCE_LOGP3.097100-
DOCK_SOURCE_MW290.369000-
DOCK_SOURCE_MW290.369000-
DOCK_SOURCE_NAMEZ115639124-
DOCK_SOURCE_NAMEZ115639124-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA59.060000-
DOCK_SOURCE_TPSA59.060000-
DOCK_STRAIN_DELTA24.269354-
DOCK_STRAIN_DELTA17.086888-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT22-
EXACT_MASS290.01836956Da
FORMULAC13H10N2O2S2-
HBA4-
HBD1-
LOGP3.097100000000002-
MOL_WEIGHT290.36899999999997g/mol
QED_SCORE0.8060447030814435-
ROTATABLE_BONDS3-
TPSA59.06A^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
T07 T07 selection_import_t07 1
native pose available
 0.26554326686551755 -26.067 12 0.63 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.176275484111434 -28.573 13 0.62 - Best pose
T07 — T07 1 poses · report selection_import_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
528 0.26554326686551755 -1.58926 -26.067 5 12 12 0.63 0.17 0.40 0.40 - no geometry warning; 8 clashes; 5 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 24.3 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
552 3.176275484111434 -1.59106 -28.573 8 18 13 0.62 0.40 0.45 0.45 - no geometry warning; 6 clashes; 3 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…