FAIRMol

Z26190985

ID 1050

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

SMILES: Cc1cccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1

Formula: C16H15N3O4S | MW: 345.38000000000005

LogP: 1.2828200000000005 | TPSA: 95.58000000000001

HBA/HBD: 4/2 | RotB: 3

InChIKey: JWUISWHCMPDOFV-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (C=O-NH) Clear highlight

Bio motif

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere N-Methyl amide H-bond acceptor N H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Lactam Sulfonamide Hydrazine

Ring system

Benzene ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.008060-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK2.123090-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612898-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK1.474435-
DOCK_PRIMARY_POSE_ID9787-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_SCAFFOLDO=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1ccccc1-
DOCK_SCORE-25.379200-
DOCK_SCORE_INTER-24.193400-
DOCK_SCORE_INTER_KCAL-5.778497-
DOCK_SCORE_INTER_NORM-1.008060-
DOCK_SCORE_INTRA-1.185750-
DOCK_SCORE_INTRA_KCAL-0.283212-
DOCK_SCORE_INTRA_NORM-0.049406-
DOCK_SCORE_KCAL-6.061720-
DOCK_SCORE_NORM-1.057460-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FORMULAC16H15N3O4S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.282820-
DOCK_SOURCE_MW345.380000-
DOCK_SOURCE_NAMEZ26190985-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA95.580000-
DOCK_STRAIN_DELTA22.810918-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
EXACT_MASS345.07832696Da
FORMULAC16H15N3O4S-
HBA4-
HBD2-
LOGP1.2828200000000005-
MOL_WEIGHT345.38000000000005g/mol
QED_SCORE0.8759250499023764-
ROTATABLE_BONDS3-
TPSA95.58000000000001A^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
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 2.123089654515547 -25.3792 14 0.67 - Best 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
1208 2.123089654515547 -1.00806 -25.3792 1 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein contact clash; high strain Δ 22.8 Open pose
1209 2.2261359124683593 -0.977206 -22.9997 0 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein contact clashes; high strain Δ 24.2 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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