Compound detail

SMILES: Nc1nc(SCc2ccccc2)nc(O)c1NS(=O)(=O)c1cccc([N+](=O)O)c1

Formula: C17H16N5O5S2+ | MW: 434.47900000000016

LogP: 2.6571 | TPSA: 158.51

HBA/HBD: 8/4 | RotB: 7

InChIKey: KSABXUDJTIRXSD-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Primary amine Phenol Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.933728	-
DOCK_BASE_INTER_RANK	-0.763705	-
DOCK_BASE_INTER_RANK	-0.859526	-
DOCK_BASE_INTER_RANK	-0.570691	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	7.337268	-
DOCK_FINAL_RANK	6.780726	-
DOCK_FINAL_RANK	8.551486	-
DOCK_FINAL_RANK	6.077153	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR54	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.667333	-
DOCK_MAX_CLASH_OVERLAP	0.659529	-
DOCK_MAX_CLASH_OVERLAP	0.667378	-
DOCK_MAX_CLASH_OVERLAP	0.654204	-
DOCK_POSE_COUNT	5	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	5	-
DOCK_POSE_COUNT	3	-
DOCK_PRE_RANK	4.463613	-
DOCK_PRE_RANK	3.543341	-
DOCK_PRE_RANK	5.616585	-
DOCK_PRE_RANK	3.172247	-
DOCK_PRIMARY_POSE_ID	5617	-
DOCK_PRIMARY_POSE_ID	7362	-
DOCK_PRIMARY_POSE_ID	9538	-
DOCK_PRIMARY_POSE_ID	43609	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T03	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T04	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T06	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc(SCc2ccccc2)nc1)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc(SCc2ccccc2)nc1)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCORE	-27.318000	-
DOCK_SCORE	-21.608700	-
DOCK_SCORE	-24.829400	-
DOCK_SCORE	-15.245900	-
DOCK_SCORE_INTER	-27.078100	-
DOCK_SCORE_INTER	-22.147400	-
DOCK_SCORE_INTER	-24.926200	-
DOCK_SCORE_INTER	-16.550000	-
DOCK_SCORE_INTER_KCAL	-6.467496	-
DOCK_SCORE_INTER_KCAL	-5.289818	-
DOCK_SCORE_INTER_KCAL	-5.953523	-
DOCK_SCORE_INTER_KCAL	-3.952901	-
DOCK_SCORE_INTER_NORM	-0.933728	-
DOCK_SCORE_INTER_NORM	-0.763705	-
DOCK_SCORE_INTER_NORM	-0.859526	-
DOCK_SCORE_INTER_NORM	-0.570691	-
DOCK_SCORE_INTRA	-0.239914	-
DOCK_SCORE_INTRA	0.538760	-
DOCK_SCORE_INTRA	0.096805	-
DOCK_SCORE_INTRA	1.304170	-
DOCK_SCORE_INTRA_KCAL	-0.057302	-
DOCK_SCORE_INTRA_KCAL	0.128681	-
DOCK_SCORE_INTRA_KCAL	0.023121	-
DOCK_SCORE_INTRA_KCAL	0.311496	-
DOCK_SCORE_INTRA_NORM	-0.008273	-
DOCK_SCORE_INTRA_NORM	0.018578	-
DOCK_SCORE_INTRA_NORM	0.003338	-
DOCK_SCORE_INTRA_NORM	0.044971	-
DOCK_SCORE_KCAL	-6.524795	-
DOCK_SCORE_KCAL	-5.161152	-
DOCK_SCORE_KCAL	-5.930403	-
DOCK_SCORE_KCAL	-3.641422	-
DOCK_SCORE_NORM	-0.942000	-
DOCK_SCORE_NORM	-0.745127	-
DOCK_SCORE_NORM	-0.856188	-
DOCK_SCORE_NORM	-0.525720	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T03_top1000.sdf	-
DOCK_SOURCE_FILE	results_T04_top1000.sdf	-
DOCK_SOURCE_FILE	results_T06_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H16N5O5S2+	-
DOCK_SOURCE_FORMULA	C17H16N5O5S2+	-
DOCK_SOURCE_FORMULA	C17H16N5O5S2+	-
DOCK_SOURCE_FORMULA	C17H16N5O5S2+	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	2.657100	-
DOCK_SOURCE_LOGP	2.487470	-
DOCK_SOURCE_LOGP	2.657100	-
DOCK_SOURCE_LOGP	2.244800	-
DOCK_SOURCE_MW	434.479000	-
DOCK_SOURCE_MW	434.479000	-
DOCK_SOURCE_MW	434.479000	-
DOCK_SOURCE_MW	434.479000	-
DOCK_SOURCE_NAME	NMT-TY0943	-
DOCK_SOURCE_NAME	NMT-TY0943	-
DOCK_SOURCE_NAME	NMT-TY0943	-
DOCK_SOURCE_NAME	NMT-TY0943	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	158.510000	-
DOCK_SOURCE_TPSA	159.240000	-
DOCK_SOURCE_TPSA	158.510000	-
DOCK_SOURCE_TPSA	158.250000	-
DOCK_STRAIN_DELTA	59.894254	-
DOCK_STRAIN_DELTA	65.956416	-
DOCK_STRAIN_DELTA	60.915017	-
DOCK_STRAIN_DELTA	60.415108	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T04	-
DOCK_TARGET	T06	-
DOCK_TARGET	T18	-
EXACT_MASS	434.0587370320899	Da
FORMULA	C17H16N5O5S2+	-
HBA	8	-
HBD	4	-
LOGP	2.6571	-
MOL_WEIGHT	434.47900000000016	g/mol
QED_SCORE	0.2489997398754639	-
ROTATABLE_BONDS	7	-
TPSA	158.51	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

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

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T18	T18	dockmulti_91311c650f2e_T18	3 native pose available	6.077153081704872	-15.2459	10	0.77	-	Best pose
T04	T04	dockmulti_91311c650f2e_T04	6 native pose available	6.780725509257474	-21.6087	13	0.68	-	Best pose
T03	T03	dockmulti_91311c650f2e_T03	5 native pose available	7.337268243542633	-27.318	16	0.80	-	Best pose
T06	T06	dockmulti_91311c650f2e_T06	5 native pose available	8.551485862305917	-24.8294	15	0.71	-	Best pose

T18 — T18 3 poses · report dockmulti_91311c650f2e_T18

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1522	6.077153081704872	-0.570691	-15.2459	5	13	10	0.77	-	-	-	-	no	geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 60.4	Open pose
1521	8.758434517595909	-0.691866	-19.5138	7	14	9	0.69	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 64.4	Open pose
1520	10.05211856012855	-0.688802	-19.7515	10	14	9	0.69	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 64.3	Open pose

T04 — T04 6 poses · report dockmulti_91311c650f2e_T04

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
775	6.780725509257474	-0.763705	-21.6087	2	13	13	0.68	0.17	0.20	0.20	-	no	geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 66.0	Open pose
773	7.234636789597247	-0.866466	-24.6234	2	13	12	0.63	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 68.3	Open pose
772	7.533356747099689	-0.810243	-23.5505	2	13	13	0.68	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 69.2	Open pose
774	8.31909033934569	-0.787048	-24.7493	1	14	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 75.2	Open pose
770	8.960850695797632	-0.956826	-26.5786	1	13	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 69.5	Open pose
771	9.763341147940448	-0.901756	-23.9196	2	14	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 67.6	Open pose

T03 — T03 5 poses · report dockmulti_91311c650f2e_T03

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2299	7.337268243542633	-0.933728	-27.318	4	18	16	0.80	0.29	0.20	0.20	-	no	geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 59.9	Open pose
2298	9.522546551421629	-0.93625	-27.0964	4	19	17	0.85	0.29	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 58.6	Open pose
2300	10.420028469361384	-0.967058	-25.9968	4	17	15	0.75	0.29	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 64.8	Open pose
2301	10.483720617878864	-0.919382	-27.4097	4	18	16	0.80	0.29	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 58.1	Open pose
2302	13.082441100512261	-0.953077	-25.7443	5	18	16	0.80	0.29	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 67.3	Open pose

T06 — T06 5 poses · report dockmulti_91311c650f2e_T06

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
959	8.551485862305917	-0.859526	-24.8294	4	17	15	0.71	0.40	0.50	0.50	-	no	geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 60.9	Open pose
961	8.944243680337374	-0.830023	-24.4069	3	17	15	0.71	0.20	0.25	0.25	-	no	geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 71.2	Open pose
958	9.288348351619724	-0.832583	-21.0199	5	17	15	0.71	0.40	0.50	0.50	-	no	geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 75.4	Open pose
962	12.71328158612714	-0.692733	-19.3747	7	16	14	0.67	0.40	0.50	0.50	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 60.3	Open pose
960	13.762167842419784	-0.636862	-17.1413	7	20	18	0.86	0.60	0.75	0.75	-	yes	excluded; geometry warning; 13 clashes; 2 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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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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Edit compound

NMT-TY0943

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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