FAIRMol

Z56851176

ID 2094

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

SMILES: CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S

Formula: C16H22N4O3S2 | MW: 382.5110000000001

LogP: 2.28459 | TPSA: 80.22

HBA/HBD: 5/1 | RotB: 5

InChIKey: MZTUDDKHXSNMNQ-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic

Functional group

Sulfonamide Ether

Ring system

Benzene 1,2,4-Triazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.111700-
DOCK_BASE_INTER_RANK-1.213940-
DOCK_BASE_INTER_RANK-1.112960-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK1.765734-
DOCK_FINAL_RANK0.280632-
DOCK_FINAL_RANK0.438918-
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:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.609421-
DOCK_MAX_CLASH_OVERLAP0.613155-
DOCK_MAX_CLASH_OVERLAP0.613130-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.737305-
DOCK_PRE_RANK0.243663-
DOCK_PRE_RANK0.419077-
DOCK_PRIMARY_POSE_ID3189-
DOCK_PRIMARY_POSE_ID4542-
DOCK_PRIMARY_POSE_ID7943-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_SCAFFOLDO=S(=O)(c1cccc(-c2n[nH]c(=S)[nH]2)c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1cccc(-c2n[nH]c(=S)[nH]2)c1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1cccc(-c2n[nH]c(=S)[nH]2)c1)N1CCOCC1-
DOCK_SCORE-27.984500-
DOCK_SCORE-26.961000-
DOCK_SCORE-27.893000-
DOCK_SCORE_INTER-27.792500-
DOCK_SCORE_INTER-30.348600-
DOCK_SCORE_INTER-27.823900-
DOCK_SCORE_INTER_KCAL-6.638127-
DOCK_SCORE_INTER_KCAL-7.248642-
DOCK_SCORE_INTER_KCAL-6.645627-
DOCK_SCORE_INTER_NORM-1.111700-
DOCK_SCORE_INTER_NORM-1.213940-
DOCK_SCORE_INTER_NORM-1.112960-
DOCK_SCORE_INTRA-0.191922-
DOCK_SCORE_INTRA3.387520-
DOCK_SCORE_INTRA-0.069027-
DOCK_SCORE_INTRA_KCAL-0.045840-
DOCK_SCORE_INTRA_KCAL0.809096-
DOCK_SCORE_INTRA_KCAL-0.016487-
DOCK_SCORE_INTRA_NORM-0.007677-
DOCK_SCORE_INTRA_NORM0.135501-
DOCK_SCORE_INTRA_NORM-0.002761-
DOCK_SCORE_KCAL-6.683986-
DOCK_SCORE_KCAL-6.439527-
DOCK_SCORE_KCAL-6.662131-
DOCK_SCORE_NORM-1.119380-
DOCK_SCORE_NORM-1.078440-
DOCK_SCORE_NORM-1.115720-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H22N4O3S2-
DOCK_SOURCE_FORMULAC16H22N4O3S2-
DOCK_SOURCE_FORMULAC16H22N4O3S2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.284590-
DOCK_SOURCE_LOGP2.284590-
DOCK_SOURCE_LOGP2.284590-
DOCK_SOURCE_MW382.511000-
DOCK_SOURCE_MW382.511000-
DOCK_SOURCE_MW382.511000-
DOCK_SOURCE_NAMEZ56851176-
DOCK_SOURCE_NAMEZ56851176-
DOCK_SOURCE_NAMEZ56851176-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA80.220000-
DOCK_SOURCE_TPSA80.220000-
DOCK_SOURCE_TPSA80.220000-
DOCK_STRAIN_DELTA22.488041-
DOCK_STRAIN_DELTA27.860960-
DOCK_STRAIN_DELTA15.798816-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT12-
EXACT_MASS382.113332564Da
FORMULAC16H22N4O3S2-
HBA5-
HBD1-
LOGP2.28459-
MOL_WEIGHT382.5110000000001g/mol
QED_SCORE0.8027419462197379-
ROTATABLE_BONDS5-
TPSA80.22A^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
T07 T07 selection_import_t07 1
native pose available
 0.2806317381418942 -26.961 14 0.74 - Best pose
T12 T12 selection_import_t12 1
native pose available
 0.43891758449524104 -27.893 14 0.88 - Best pose
T05 T05 selection_import_t05 1
native pose available
 1.765733925021457 -27.9845 10 0.59 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
479 0.2806317381418942 -1.21394 -26.961 6 15 14 0.74 0.17 0.40 0.60 - no geometry warning; 7 clashes; 4 protein contact clashes; 4 cofactor-context clashes; moderate strain Δ 27.9 Open pose
T12 — T12 1 poses · report selection_import_t12
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
491 0.43891758449524104 -1.11296 -27.893 8 17 14 0.88 0.33 0.30 0.40 - no geometry warning; 6 clashes; 5 protein contact clashes Open pose
T05 — T05 1 poses · report selection_import_t05
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
479 1.765733925021457 -1.1117 -27.9845 5 10 10 0.59 0.29 0.33 0.40 - no geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.5 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…