Compound detail

SMILES: C=CCSc1nc(N)c(NS(=O)(=O)c2ccc(N)cc2)c(O)n1

Formula: C13H15N5O3S2 | MW: 353.42900000000014

LogP: 1.4255 | TPSA: 144.22

HBA/HBD: 8/4 | RotB: 6

InChIKey: BZPKBFTZFXTXRR-UHFFFAOYSA-N

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 ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Phenol Sulfonamide Sulfide Alkene Vinyl

Ring system

Benzene Pyrimidine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.385930	-
DOCK_BASE_INTER_RANK	-0.909455	-
DOCK_BASE_INTER_RANK	-1.153600	-
DOCK_BASE_INTER_RANK	-0.936024	-
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	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	3.500721	-
DOCK_FINAL_RANK	3.725592	-
DOCK_FINAL_RANK	4.093515	-
DOCK_FINAL_RANK	4.915164	-
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:ALA209	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN208	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY157	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY66	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER44	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR69	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL88	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	0.668119	-
DOCK_MAX_CLASH_OVERLAP	0.660785	-
DOCK_MAX_CLASH_OVERLAP	0.668063	-
DOCK_MAX_CLASH_OVERLAP	0.636099	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	3	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	4	-
DOCK_PRE_RANK	2.348701	-
DOCK_PRE_RANK	2.996644	-
DOCK_PRE_RANK	2.851977	-
DOCK_PRE_RANK	3.419518	-
DOCK_PRIMARY_POSE_ID	5542	-
DOCK_PRIMARY_POSE_ID	33702	-
DOCK_PRIMARY_POSE_ID	37625	-
DOCK_PRIMARY_POSE_ID	43485	-
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_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T16	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:SER44;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110;A:VAL53	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cncnc1)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]cncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cncnc1)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCORE	-32.076600	-
DOCK_SCORE	-21.736600	-
DOCK_SCORE	-27.616400	-
DOCK_SCORE	-21.449000	-
DOCK_SCORE_INTER	-31.876400	-
DOCK_SCORE_INTER	-20.917500	-
DOCK_SCORE_INTER	-26.532700	-
DOCK_SCORE_INTER	-21.528500	-
DOCK_SCORE_INTER_KCAL	-7.613551	-
DOCK_SCORE_INTER_KCAL	-4.996061	-
DOCK_SCORE_INTER_KCAL	-6.337229	-
DOCK_SCORE_INTER_KCAL	-5.141996	-
DOCK_SCORE_INTER_NORM	-1.385930	-
DOCK_SCORE_INTER_NORM	-0.909455	-
DOCK_SCORE_INTER_NORM	-1.153600	-
DOCK_SCORE_INTER_NORM	-0.936024	-
DOCK_SCORE_INTRA	-0.200173	-
DOCK_SCORE_INTRA	-0.819092	-
DOCK_SCORE_INTRA	-1.536230	-
DOCK_SCORE_INTRA	0.079561	-
DOCK_SCORE_INTRA_KCAL	-0.047811	-
DOCK_SCORE_INTRA_KCAL	-0.195637	-
DOCK_SCORE_INTRA_KCAL	-0.366922	-
DOCK_SCORE_INTRA_KCAL	0.019003	-
DOCK_SCORE_INTRA_NORM	-0.008703	-
DOCK_SCORE_INTRA_NORM	-0.035613	-
DOCK_SCORE_INTRA_NORM	-0.066793	-
DOCK_SCORE_INTRA_NORM	0.003459	-
DOCK_SCORE_KCAL	-7.661368	-
DOCK_SCORE_KCAL	-5.191700	-
DOCK_SCORE_KCAL	-6.596067	-
DOCK_SCORE_KCAL	-5.123008	-
DOCK_SCORE_NORM	-1.394630	-
DOCK_SCORE_NORM	-0.945067	-
DOCK_SCORE_NORM	-1.200710	-
DOCK_SCORE_NORM	-0.932565	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.452552	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.019676	-
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_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T16_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FORMULA	C13H15N5O3S2	-
DOCK_SOURCE_FORMULA	C13H15N5O3S2	-
DOCK_SOURCE_FORMULA	C13H15N5O3S2	-
DOCK_SOURCE_FORMULA	C13H15N5O3S2	-
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	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_LOGP	1.425500	-
DOCK_SOURCE_LOGP	1.255870	-
DOCK_SOURCE_LOGP	1.425500	-
DOCK_SOURCE_LOGP	1.013200	-
DOCK_SOURCE_MW	353.429000	-
DOCK_SOURCE_MW	353.429000	-
DOCK_SOURCE_MW	353.429000	-
DOCK_SOURCE_MW	353.429000	-
DOCK_SOURCE_NAME	NMT-TY0607	-
DOCK_SOURCE_NAME	NMT-TY0607	-
DOCK_SOURCE_NAME	NMT-TY0607	-
DOCK_SOURCE_NAME	NMT-TY0607	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	144.220000	-
DOCK_SOURCE_TPSA	144.950000	-
DOCK_SOURCE_TPSA	144.220000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_STRAIN_DELTA	31.200321	-
DOCK_STRAIN_DELTA	24.149132	-
DOCK_STRAIN_DELTA	32.692288	-
DOCK_STRAIN_DELTA	36.927442	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T18	-
EXACT_MASS	353.0616313400001	Da
FORMULA	C13H15N5O3S2	-
HBA	8	-
HBD	4	-
LOGP	1.4255	-
MOL_WEIGHT	353.42900000000014	g/mol
QED_SCORE	0.2640514051106702	-
ROTATABLE_BONDS	6	-
TPSA	144.22	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
T03	T03	dockmulti_91311c650f2e_T03	1 native pose available	3.500720688483656	-32.0766	10	0.50	-	Best pose
T15	T15	dockmulti_91311c650f2e_T15	3 native pose available	3.72559174762444	-21.7366	9	0.69	-	Best pose
T16	T16	dockmulti_91311c650f2e_T16	1 native pose available	4.093514725097359	-27.6164	7	0.58	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	4 native pose available	4.915164110401625	-21.449	8	0.62	-	Best pose

T03 — T03 1 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
2224	3.500720688483656	-1.38593	-32.0766	10	15	10	0.50	0.57	0.80	0.80	-	no	geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 31.2	Open pose

T15 — T15 3 poses · report dockmulti_91311c650f2e_T15

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
2860	3.72559174762444	-0.909455	-21.7366	7	15	9	0.69	-	-	-	-	no	geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 24.1	Open pose
2858	4.6588634379915055	-1.16524	-26.8762	8	16	10	0.77	-	-	-	-	no	geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 33.1	Open pose
2859	5.138729590361963	-1.04571	-24.4591	10	16	10	0.77	-	-	-	-	no	geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 37.7	Open pose

T16 — T16 1 poses · report dockmulti_91311c650f2e_T16

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
2984	4.093514725097359	-1.1536	-27.6164	8	16	7	0.58	-	-	-	-	no	geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.7	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
1398	4.915164110401625	-0.936024	-21.449	5	12	8	0.62	-	-	-	-	no	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 36.9	Open pose
1395	5.137850874866332	-0.911847	-20.8778	6	14	8	0.62	-	-	-	-	no	geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 28.6	Open pose
1396	5.877747627516784	-0.900102	-20.7012	5	11	9	0.69	-	-	-	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.6	Open pose
1397	9.418646113841856	-0.864953	-19.8105	7	14	8	0.62	-	-	-	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 31.8	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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⚗ AI Structural Analysis

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Edit compound

NMT-TY0607

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