FAIRMol

NMT-TY0663

ID 1182

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

SMILES: CCSc1nc(=O)c(NS(=O)(=O)c2ccc([N+](=O)O)cc2)c(N)[nH]1

Formula: C12H14N5O5S2+ | MW: 372.40800000000013

LogP: 1.0645000000000002 | TPSA: 158.25000000000003

HBA/HBD: 7/4 | RotB: 6

InChIKey: LLEWNQPEPJLDOO-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Primary amine Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.107740-
DOCK_BASE_INTER_RANK-1.104850-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK1.797279-
DOCK_FINAL_RANK2.212483-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:VAL311-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.661713-
DOCK_MAX_CLASH_OVERLAP0.649655-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.680167-
DOCK_PRE_RANK2.069511-
DOCK_PRIMARY_POSE_ID1713-
DOCK_PRIMARY_POSE_ID5714-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:VAL31-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-29.213600-
DOCK_SCORE-27.765100-
DOCK_SCORE_INTER-26.585800-
DOCK_SCORE_INTER-26.516400-
DOCK_SCORE_INTER_KCAL-6.349912-
DOCK_SCORE_INTER_KCAL-6.333336-
DOCK_SCORE_INTER_NORM-1.107740-
DOCK_SCORE_INTER_NORM-1.104850-
DOCK_SCORE_INTRA-2.627840-
DOCK_SCORE_INTRA-1.248710-
DOCK_SCORE_INTRA_KCAL-0.627649-
DOCK_SCORE_INTRA_KCAL-0.298249-
DOCK_SCORE_INTRA_NORM-0.109493-
DOCK_SCORE_INTRA_NORM-0.052030-
DOCK_SCORE_KCAL-6.977552-
DOCK_SCORE_KCAL-6.631583-
DOCK_SCORE_NORM-1.217230-
DOCK_SCORE_NORM-1.156880-
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_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H14N5O5S2+-
DOCK_SOURCE_FORMULAC12H14N5O5S2+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.064500-
DOCK_SOURCE_LOGP1.064500-
DOCK_SOURCE_MW372.408000-
DOCK_SOURCE_MW372.408000-
DOCK_SOURCE_NAMENMT-TY0663-
DOCK_SOURCE_NAMENMT-TY0663-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_STRAIN_DELTA62.218943-
DOCK_STRAIN_DELTA71.641954-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT09-
EXACT_MASS372.04308696809005Da
FORMULAC12H14N5O5S2+-
HBA7-
HBD4-
LOGP1.0645000000000002-
MOL_WEIGHT372.40800000000013g/mol
QED_SCORE0.33275378630468117-
ROTATABLE_BONDS6-
TPSA158.25000000000003A^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
 1.7972786077686826 -29.2136 11 0.55 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.2124828509377155 -27.7651 10 0.48 - 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
358 1.7972786077686826 -1.10774 -29.2136 5 12 11 0.55 0.29 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 62.2 Open pose
T09 — T09 1 poses · report selection_import_t09
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
296 2.2124828509377155 -1.10485 -27.7651 9 14 10 0.48 0.00 0.17 0.17 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 71.6 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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