FAIRMol

Z49582855

ID 1763

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: COc1ccccc1NS(=O)(=O)c1cc([N+](=O)O)ccc1N/N=C\c1c[nH]c2ccccc12

Formula: C22H20N5O5S+ | MW: 466.4990000000002

LogP: 4.222900000000002 | TPSA: 135.89

HBA/HBD: 6/4 | RotB: 8

InChIKey: GKECMTYTWIPBPR-OYKKKHCWSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base

Functional group

Sulfonamide Aryl ether Imine Ether

Ring system

Benzene ×3 Indole Pyrrole Isoindole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.942176-
DOCK_BASE_INTER_RANK-0.710818-
DOCK_BASE_INTER_RANK-0.473207-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK8.909091-
DOCK_FINAL_RANK9.415707-
DOCK_FINAL_RANK8.746395-
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:ASN4021-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ARG3311-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:LYS3061-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638719-
DOCK_MAX_CLASH_OVERLAP0.635864-
DOCK_MAX_CLASH_OVERLAP0.639727-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK5.293663-
DOCK_PRE_RANK6.204984-
DOCK_PRE_RANK5.747119-
DOCK_PRIMARY_POSE_ID14318-
DOCK_PRIMARY_POSE_ID45914-
DOCK_PRIMARY_POSE_ID49009-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG287;C:ARG331;C:ASP330;C:GLN165;C:GLY196;C:GLY197;C:GLY286;C:ILE288;C:LEU227;C:LEU332;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1c[nH]c2ccccc12-
DOCK_SCORE-21.353400-
DOCK_SCORE-16.968900-
DOCK_SCORE-8.751340-
DOCK_SCORE_INTER-31.091800-
DOCK_SCORE_INTER-23.457000-
DOCK_SCORE_INTER-15.615800-
DOCK_SCORE_INTER_KCAL-7.426152-
DOCK_SCORE_INTER_KCAL-5.602611-
DOCK_SCORE_INTER_KCAL-3.729771-
DOCK_SCORE_INTER_NORM-0.942176-
DOCK_SCORE_INTER_NORM-0.710818-
DOCK_SCORE_INTER_NORM-0.473207-
DOCK_SCORE_INTRA9.738440-
DOCK_SCORE_INTRA6.488120-
DOCK_SCORE_INTRA6.750780-
DOCK_SCORE_INTRA_KCAL2.325987-
DOCK_SCORE_INTRA_KCAL1.549662-
DOCK_SCORE_INTRA_KCAL1.612397-
DOCK_SCORE_INTRA_NORM0.295104-
DOCK_SCORE_INTRA_NORM0.196610-
DOCK_SCORE_INTRA_NORM0.204569-
DOCK_SCORE_KCAL-5.100174-
DOCK_SCORE_KCAL-4.052954-
DOCK_SCORE_KCAL-2.090223-
DOCK_SCORE_NORM-0.647072-
DOCK_SCORE_NORM-0.514208-
DOCK_SCORE_NORM-0.265192-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.113697-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.003445-
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_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC22H20N5O5S+-
DOCK_SOURCE_FORMULAC22H20N5O5S+-
DOCK_SOURCE_FORMULAC22H20N5O5S+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.222900-
DOCK_SOURCE_LOGP4.222900-
DOCK_SOURCE_LOGP4.222900-
DOCK_SOURCE_MW466.499000-
DOCK_SOURCE_MW466.499000-
DOCK_SOURCE_MW466.499000-
DOCK_SOURCE_NAMEZ49582855-
DOCK_SOURCE_NAMEZ49582855-
DOCK_SOURCE_NAMEZ49582855-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA135.890000-
DOCK_SOURCE_TPSA135.890000-
DOCK_SOURCE_TPSA135.890000-
DOCK_STRAIN_DELTA72.257138-
DOCK_STRAIN_DELTA65.512060-
DOCK_STRAIN_DELTA61.987943-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS466.11796616008996Da
FORMULAC22H20N5O5S+-
HBA6-
HBD4-
LOGP4.222900000000002-
MOL_WEIGHT466.4990000000002g/mol
QED_SCORE0.22671254490906148-
ROTATABLE_BONDS8-
TPSA135.89A^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
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 8.746395257370772 -8.75134 6 0.75 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 8.909091136922559 -21.3534 14 0.74 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 8
native pose available
 9.415707323424735 -16.9689 10 0.37 - Best pose
T20 — T20 8 poses · report dockmulti_91311c650f2e_T20
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
2044 8.746395257370772 -0.473207 -8.75134 6 9 6 0.75 0.50 1.00 1.00 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 62.0 Open pose
2038 10.218093723031371 -0.651954 -13.936 6 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 70.7 Open pose
2040 10.315365873681195 -0.556388 -11.7839 7 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 70.7 Open pose
2037 10.429680517514843 -0.472041 -9.6383 7 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 73.7 Open pose
2041 11.603521268829658 -0.498844 -11.7251 7 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 70.3 Open pose
2042 11.636294180379249 -0.529797 -11.7384 7 8 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 67.4 Open pose
2039 12.169267432510933 -0.438529 -7.12476 8 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 65.0 Open pose
2043 13.8053839947633 -0.463797 -13.6694 8 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 61.8 Open pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_T08
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
1465 8.909091136922559 -0.942176 -21.3534 9 17 14 0.74 0.50 0.60 0.60 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 72.3 Open pose
1466 10.694312726098767 -0.829122 -18.9914 10 16 15 0.79 0.67 0.80 0.80 - no geometry warning; 20 clashes; 11 protein contact clashes; high strain Δ 79.4 Open pose
1467 10.1267035060953 -0.898124 -22.4597 8 12 9 0.47 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 67.7 Open pose
1468 10.9116428339114 -0.826078 -17.2405 9 17 14 0.74 0.33 0.60 0.80 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 75.0 Open pose
1469 11.480121934628434 -0.775255 -14.2966 11 15 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 78.3 Open pose
1471 12.506206581287802 -0.812337 -13.5553 9 18 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 71.3 Open pose
1464 12.615087551716874 -0.892027 -22.3305 11 15 14 0.74 0.33 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 63.7 Open pose
1470 13.249320621298194 -0.80305 -22.8286 10 11 9 0.47 0.33 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 77.0 Open pose
T19 — T19 8 poses · report dockmulti_91311c650f2e_T19
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
1181 9.415707323424735 -0.710818 -16.9689 7 16 10 0.37 0.08 0.20 0.25 - no geometry warning; 16 clashes; 12 protein contact clashes; high strain Δ 65.5 Open pose
1178 10.366885845315283 -0.767945 -20.8474 9 23 9 0.33 0.17 0.40 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 60.0 Open pose
1179 11.843937767851813 -0.988743 -25.4612 8 20 8 0.30 0.25 0.60 0.50 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 65.6 Open pose
1177 11.945850864706841 -0.678629 -16.6511 3 17 10 0.37 0.08 0.20 0.25 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 64.7 Open pose
1183 12.386585075852159 -0.992687 -29.4876 8 20 8 0.30 0.25 0.60 0.50 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 61.1 Open pose
1176 13.893572218897111 -0.684217 -19.8112 11 13 11 0.41 0.17 0.40 0.50 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 65.8 Open pose
1180 14.242129021779213 -0.755137 -18.7981 10 13 11 0.41 0.17 0.40 0.50 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 77.2 Open pose
1182 18.170006764250317 -0.781476 -22.3871 13 24 8 0.30 0.00 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 5 protein clashes; high strain Δ 58.6 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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