FAIRMol

NMT-TY0256

ID 3431

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

SMILES: NC(N)=NS(=O)(=O)c1cccc(N)c1

Formula: C7H10N4O2S | MW: 214.25

LogP: -0.7690999999999999 | TPSA: 124.55999999999999

HBA/HBD: 3/3 | RotB: 2

InChIKey: IATWKSHAOXWZMQ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×3 Metal chelator ×2

Functional group

Primary amine ×3 Amidine ×2 Guanidine Imine

Ring system

Benzene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.834860-
DOCK_BASE_INTER_RANK-1.651100-
DOCK_BASE_INTER_RANK-1.730080-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.799890-
DOCK_FINAL_RANK2.536807-
DOCK_FINAL_RANK1.419539-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP2311-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:MET981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:THR1141-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.608831-
DOCK_MAX_CLASH_OVERLAP0.609163-
DOCK_MAX_CLASH_OVERLAP0.609089-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.763411-
DOCK_PRE_RANK2.497142-
DOCK_PRE_RANK1.372599-
DOCK_PRIMARY_POSE_ID6320-
DOCK_PRIMARY_POSE_ID11161-
DOCK_PRIMARY_POSE_ID13855-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG361;A:ASP231;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:ILE378;A:LEU332;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:THR114;B:TYR46-
DOCK_SCAFFOLDc1ccccc1-
DOCK_SCAFFOLDc1ccccc1-
DOCK_SCAFFOLDc1ccccc1-
DOCK_SCORE-25.553700-
DOCK_SCORE-22.419300-
DOCK_SCORE-23.589400-
DOCK_SCORE_INTER-25.688000-
DOCK_SCORE_INTER-23.115400-
DOCK_SCORE_INTER-24.221100-
DOCK_SCORE_INTER_KCAL-6.135476-
DOCK_SCORE_INTER_KCAL-5.521021-
DOCK_SCORE_INTER_KCAL-5.785113-
DOCK_SCORE_INTER_NORM-1.834860-
DOCK_SCORE_INTER_NORM-1.651100-
DOCK_SCORE_INTER_NORM-1.730080-
DOCK_SCORE_INTRA0.134332-
DOCK_SCORE_INTRA0.696069-
DOCK_SCORE_INTRA0.631702-
DOCK_SCORE_INTRA_KCAL0.032085-
DOCK_SCORE_INTRA_KCAL0.166253-
DOCK_SCORE_INTRA_KCAL0.150879-
DOCK_SCORE_INTRA_NORM0.009595-
DOCK_SCORE_INTRA_NORM0.049719-
DOCK_SCORE_INTRA_NORM0.045122-
DOCK_SCORE_KCAL-6.103399-
DOCK_SCORE_KCAL-5.354760-
DOCK_SCORE_KCAL-5.634234-
DOCK_SCORE_NORM-1.825260-
DOCK_SCORE_NORM-1.601380-
DOCK_SCORE_NORM-1.684960-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC7H10N4O2S-
DOCK_SOURCE_FORMULAC7H10N4O2S-
DOCK_SOURCE_FORMULAC7H10N4O2S-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS14.000000-
DOCK_SOURCE_HEAVY_ATOMS14.000000-
DOCK_SOURCE_HEAVY_ATOMS14.000000-
DOCK_SOURCE_LOGP-0.769100-
DOCK_SOURCE_LOGP-0.769100-
DOCK_SOURCE_LOGP-0.769100-
DOCK_SOURCE_MW214.250000-
DOCK_SOURCE_MW214.250000-
DOCK_SOURCE_MW214.250000-
DOCK_SOURCE_NAMENMT-TY0256-
DOCK_SOURCE_NAMENMT-TY0256-
DOCK_SOURCE_NAMENMT-TY0256-
DOCK_SOURCE_RINGS1.000000-
DOCK_SOURCE_RINGS1.000000-
DOCK_SOURCE_RINGS1.000000-
DOCK_SOURCE_TPSA124.560000-
DOCK_SOURCE_TPSA124.560000-
DOCK_SOURCE_TPSA124.560000-
DOCK_STRAIN_DELTA27.575545-
DOCK_STRAIN_DELTA29.392792-
DOCK_STRAIN_DELTA33.248294-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS214.05244656Da
FORMULAC7H10N4O2S-
HBA3-
HBD3-
LOGP-0.7690999999999999-
MOL_WEIGHT214.25g/mol
QED_SCORE0.3384960472222944-
ROTATABLE_BONDS2-
TPSA124.55999999999999A^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
T21 T21 selection_import_t21 1
native pose available
 1.419538648994274 -23.5894 11 0.79 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.536806927860856 -22.4193 5 0.42 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.799890130549648 -25.5537 10 0.59 - Best pose
T21 — T21 1 poses · report selection_import_t21
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
297 1.419538648994274 -1.73008 -23.5894 11 16 11 0.79 0.50 0.56 0.62 - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 33.2 Open pose
T17 — T17 1 poses · report selection_import_t17
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
318 2.536806927860856 -1.6511 -22.4193 8 14 5 0.42 0.00 0.00 0.00 - no geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 29.4 Open pose
T10 — T10 1 poses · report selection_import_t10
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
224 2.799890130549648 -1.83486 -25.5537 15 11 10 0.59 0.62 0.55 0.55 - no geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 27.6 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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