Compound detail

SMILES: [H]/N=c1\[nH]c(SCc2ccccc2)nc(O)c1NS(=O)(=O)c1ccc([N+](=O)O)cc1

Formula: C17H16N5O5S2+ | MW: 434.4790000000001

LogP: 2.48747 | TPSA: 159.24000000000004

HBA/HBD: 7/5 | RotB: 7

InChIKey: YLEKPWPIWXBTHN-UHFFFAOYSA-O

Recognized patterns

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

Highlighted: 1 pattern Phenol Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2

Functional group

Phenol Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.810972	-
DOCK_BASE_INTER_RANK	-1.056370	-
DOCK_BASE_INTER_RANK	-0.680884	-
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	13.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	6.580882	-
DOCK_FINAL_RANK	5.194744	-
DOCK_FINAL_RANK	7.223604	-
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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY15	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL237	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	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_MAX_CLASH_OVERLAP	0.660838	-
DOCK_MAX_CLASH_OVERLAP	0.661495	-
DOCK_MAX_CLASH_OVERLAP	0.660872	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	4	-
DOCK_PRE_RANK	2.953757	-
DOCK_PRE_RANK	2.525159	-
DOCK_PRE_RANK	3.842897	-
DOCK_PRIMARY_POSE_ID	7311	-
DOCK_PRIMARY_POSE_ID	13769	-
DOCK_PRIMARY_POSE_ID	43578	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T04	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
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:VAL237;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY13;A:GLY15;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	N=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCORE	-23.440200	-
DOCK_SCORE	-29.214700	-
DOCK_SCORE	-18.424500	-
DOCK_SCORE_INTER	-23.518200	-
DOCK_SCORE_INTER	-30.634800	-
DOCK_SCORE_INTER	-19.745600	-
DOCK_SCORE_INTER_KCAL	-5.617228	-
DOCK_SCORE_INTER_KCAL	-7.316999	-
DOCK_SCORE_INTER_KCAL	-4.716158	-
DOCK_SCORE_INTER_NORM	-0.810972	-
DOCK_SCORE_INTER_NORM	-1.056370	-
DOCK_SCORE_INTER_NORM	-0.680884	-
DOCK_SCORE_INTRA	0.077984	-
DOCK_SCORE_INTRA	1.420120	-
DOCK_SCORE_INTRA	1.321100	-
DOCK_SCORE_INTRA_KCAL	0.018626	-
DOCK_SCORE_INTRA_KCAL	0.339190	-
DOCK_SCORE_INTRA_KCAL	0.315539	-
DOCK_SCORE_INTRA_NORM	0.002689	-
DOCK_SCORE_INTRA_NORM	0.048969	-
DOCK_SCORE_INTRA_NORM	0.045555	-
DOCK_SCORE_KCAL	-5.598598	-
DOCK_SCORE_KCAL	-6.977814	-
DOCK_SCORE_KCAL	-4.400618	-
DOCK_SCORE_NORM	-0.808283	-
DOCK_SCORE_NORM	-1.007400	-
DOCK_SCORE_NORM	-0.635329	-
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_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_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_SOURCE_FILE	results_T04_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H16N5O5S2+	-
DOCK_SOURCE_FORMULA	C17H16N5O5S2+	-
DOCK_SOURCE_FORMULA	C17H16N5O5S2+	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	2.487470	-
DOCK_SOURCE_LOGP	2.244800	-
DOCK_SOURCE_LOGP	2.487470	-
DOCK_SOURCE_MW	434.479000	-
DOCK_SOURCE_MW	434.479000	-
DOCK_SOURCE_MW	434.479000	-
DOCK_SOURCE_NAME	NMT-TY0671	-
DOCK_SOURCE_NAME	NMT-TY0671	-
DOCK_SOURCE_NAME	NMT-TY0671	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	159.240000	-
DOCK_SOURCE_TPSA	158.250000	-
DOCK_SOURCE_TPSA	159.240000	-
DOCK_STRAIN_DELTA	72.452099	-
DOCK_STRAIN_DELTA	56.493084	-
DOCK_STRAIN_DELTA	68.345117	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T04	-
DOCK_TARGET	T08	-
DOCK_TARGET	T18	-
EXACT_MASS	434.0587370320901	Da
FORMULA	C17H16N5O5S2+	-
HBA	7	-
HBD	5	-
LOGP	2.48747	-
MOL_WEIGHT	434.4790000000001	g/mol
QED_SCORE	0.21689043779606682	-
ROTATABLE_BONDS	7	-
TPSA	159.24000000000004	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
T08	T08	dockmulti_91311c650f2e_T08	2 native pose available	5.194744469520547	-29.2147	13	0.68	-	Best pose
T04	T04	dockmulti_91311c650f2e_T04	6 native pose available	6.580882417339167	-23.4402	12	0.63	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	4 native pose available	7.223604446069228	-18.4245	9	0.69	-	Best pose

T08 — T08 2 poses · report dockmulti_91311c650f2e_T08

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
916	5.194744469520547	-1.05637	-29.2147	10	16	13	0.68	0.50	0.40	0.60	-	no	geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 56.5	Open pose
917	11.150441952654768	-0.935377	-22.5489	11	17	13	0.68	0.50	0.40	0.60	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 75.7	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
724	6.580882417339167	-0.810972	-23.4402	3	13	12	0.63	0.17	0.20	0.20	-	no	geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 72.5	Open pose
721	6.599036618838861	-0.837495	-23.1884	1	14	13	0.68	0.17	0.20	0.20	-	no	geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 58.4	Open pose
720	7.391454624519243	-0.806419	-21.5031	1	14	13	0.68	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 72.9	Open pose
723	7.953276889660888	-0.837606	-23.8962	1	14	12	0.63	0.17	0.20	0.20	-	no	geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 68.7	Open pose
722	8.341946070184282	-0.831049	-24.0079	2	14	13	0.68	0.17	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 70.5	Open pose
725	10.736459109308974	-0.764619	-22.1244	4	13	12	0.63	0.17	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 68.0	Open pose

T18 — T18 4 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
1491	7.223604446069228	-0.680884	-18.4245	7	14	9	0.69	-	-	-	-	no	geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 68.3	Open pose
1492	8.490206507067263	-0.656455	-17.3738	6	10	7	0.54	-	-	-	-	no	geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 72.1	Open pose
1490	10.463263440781503	-0.69889	-16.9651	8	14	9	0.69	-	-	-	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 67.9	Open pose
1489	10.8937577549664	-0.639637	-17.0216	7	16	11	0.85	-	-	-	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 71.6	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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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-TY0671

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

⚗ AI Structural Analysis