FAIRMol

Z32749009

ID 2383

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2ccccn2)CC1

Formula: C22H21FN4O3S | MW: 440.5000000000002

LogP: 2.983900000000001 | TPSA: 82.61

HBA/HBD: 5/1 | RotB: 5

InChIKey: HXVLXVBIEVNEAI-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Tertiary amine ×2 Lactam Sulfonamide Fluorine

Ring system

Benzene ×2 Pyridine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.722401-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK7.222693-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:TYR3891-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.656976-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK6.173339-
DOCK_PRIMARY_POSE_ID27404-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE196;A:PRO113;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_SCAFFOLDO=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(c2ccccn2)CC1-
DOCK_SCORE-24.251300-
DOCK_SCORE_INTER-22.394400-
DOCK_SCORE_INTER_KCAL-5.348813-
DOCK_SCORE_INTER_NORM-0.722401-
DOCK_SCORE_INTRA-1.865150-
DOCK_SCORE_INTRA_KCAL-0.445484-
DOCK_SCORE_INTRA_NORM-0.060166-
DOCK_SCORE_KCAL-5.792326-
DOCK_SCORE_NORM-0.782300-
DOCK_SCORE_RESTR0.008261-
DOCK_SCORE_RESTR_NORM0.000266-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21FN4O3S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.983900-
DOCK_SOURCE_MW440.500000-
DOCK_SOURCE_NAMEZ32749009-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA82.610000-
DOCK_STRAIN_DELTA29.489235-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
EXACT_MASS440.1318397520001Da
FORMULAC22H21FN4O3S-
HBA5-
HBD1-
LOGP2.983900000000001-
MOL_WEIGHT440.5000000000002g/mol
QED_SCORE0.6596677317517143-
ROTATABLE_BONDS5-
TPSA82.61A^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
T13 T13 dockmulti_91311c650f2e_T13 3
native pose available
 7.222692726760488 -24.2513 14 0.74 - Best pose
T13 — T13 3 poses · report dockmulti_91311c650f2e_T13
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
1955 7.222692726760488 -0.722401 -24.2513 4 21 14 0.74 0.11 0.29 0.29 - no geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 29.5 Open pose
1956 12.872957035551854 -0.940744 -28.254 8 20 16 0.84 0.44 0.71 0.71 - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 34.3 Open pose
1954 15.981207051230381 -0.946961 -28.8103 9 18 15 0.79 0.56 0.71 0.71 - yes excluded; geometry warning; 16 clashes; 5 protein clashes; high strain Δ 39.6 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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