FAIRMol

Z49576389

ID 743

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)O)c1

Formula: C20H17N6O4S2+ | MW: 469.5280000000002

LogP: 3.493800000000001 | TPSA: 142.67999999999998

HBA/HBD: 7/3 | RotB: 7

InChIKey: RMWLQTWVFULFFW-WSDLNYQXSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Sulfonamide Imine

Ring system

Benzene ×2 Thiophene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.733558-
DOCK_BASE_INTER_RANK-0.882250-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK8.205120-
DOCK_FINAL_RANK9.238016-
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:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.629458-
DOCK_MAX_CLASH_OVERLAP0.671783-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.212771-
DOCK_PRE_RANK5.038669-
DOCK_PRIMARY_POSE_ID6087-
DOCK_PRIMARY_POSE_ID52087-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG92;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ALA41;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1-
DOCK_SCAFFOLDC(=NNc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1-
DOCK_SCORE-19.203500-
DOCK_SCORE-20.301500-
DOCK_SCORE_INTER-23.473900-
DOCK_SCORE_INTER-28.232000-
DOCK_SCORE_INTER_KCAL-5.606647-
DOCK_SCORE_INTER_KCAL-6.743100-
DOCK_SCORE_INTER_NORM-0.733558-
DOCK_SCORE_INTER_NORM-0.882250-
DOCK_SCORE_INTRA4.270320-
DOCK_SCORE_INTRA7.930470-
DOCK_SCORE_INTRA_KCAL1.019949-
DOCK_SCORE_INTRA_KCAL1.894161-
DOCK_SCORE_INTRA_NORM0.133447-
DOCK_SCORE_INTRA_NORM0.247827-
DOCK_SCORE_KCAL-4.586679-
DOCK_SCORE_KCAL-4.848932-
DOCK_SCORE_NORM-0.600111-
DOCK_SCORE_NORM-0.634422-
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_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC20H17N6O4S2+-
DOCK_SOURCE_FORMULAC20H17N6O4S2+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.493800-
DOCK_SOURCE_LOGP3.493800-
DOCK_SOURCE_MW469.528000-
DOCK_SOURCE_MW469.528000-
DOCK_SOURCE_NAMEZ49576389-
DOCK_SOURCE_NAMEZ49576389-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA142.680000-
DOCK_SOURCE_TPSA142.680000-
DOCK_STRAIN_DELTA78.539155-
DOCK_STRAIN_DELTA81.989119-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT21-
EXACT_MASS469.07472144409Da
FORMULAC20H17N6O4S2+-
HBA7-
HBD3-
LOGP3.493800000000001-
MOL_WEIGHT469.5280000000002g/mol
QED_SCORE0.27924688241680046-
ROTATABLE_BONDS7-
TPSA142.67999999999998A^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
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 8.205119871398631 -19.2035 13 0.65 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 4
native pose available
 9.2380163553133 -20.3015 14 1.00 - Best pose
T03 — T03 4 poses · report dockmulti_91311c650f2e_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
2769 8.205119871398631 -0.733558 -19.2035 4 19 13 0.65 0.14 0.20 0.20 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 78.5 Open pose
2770 9.547579038830941 -0.693518 -17.3453 7 14 10 0.50 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 72.5 Open pose
2772 9.818112363949055 -0.78211 -19.7076 2 21 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 73.4 Open pose
2771 11.490246386415642 -0.765908 -23.3133 5 20 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 58.5 Open pose
T21 — T21 4 poses · report dockmulti_91311c650f2e_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
2231 9.2380163553133 -0.88225 -20.3015 13 17 14 1.00 0.58 0.67 0.62 - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 82.0 Open pose
2232 10.292911200546225 -0.750235 -25.2831 11 17 12 0.86 0.75 0.78 0.75 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 56.4 Open pose
2229 11.680482645626986 -0.772834 -17.9747 14 18 14 1.00 0.58 0.67 0.75 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 67.3 Open pose
2230 12.804366688211992 -0.714687 -25.3157 12 18 13 0.93 0.67 0.67 0.62 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 60.1 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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