Compound detail

SMILES: Nc1ccc(S(=O)(=O)Nc2nc(N)cc(N)n2)cc1

Formula: C10H12N6O2S | MW: 280.313

LogP: 0.02399999999999991 | TPSA: 150.01

HBA/HBD: 7/4 | RotB: 3

InChIKey: VZOIHEYJOSLNGK-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 ×3

Functional group

Primary amine ×3 Sulfonamide

Ring system

Benzene Pyrimidine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.305740	-
DOCK_BASE_INTER_RANK	-1.075030	-
DOCK_BASE_INTER_RANK	-1.870390	-
DOCK_BASE_INTER_RANK	-1.855110	-
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	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_FINAL_RANK	3.117095	-
DOCK_FINAL_RANK	3.396351	-
DOCK_FINAL_RANK	2.944524	-
DOCK_FINAL_RANK	2.666210	-
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:ALA96	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:GLY157	1	-
DOCK_IFP::A:HIS182	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE182	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER89	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL49	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	0.681128	-
DOCK_MAX_CLASH_OVERLAP	0.653715	-
DOCK_MAX_CLASH_OVERLAP	0.681042	-
DOCK_MAX_CLASH_OVERLAP	0.681041	-
DOCK_POSE_COUNT	3	-
DOCK_POSE_COUNT	3	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	2.280459	-
DOCK_PRE_RANK	3.044580	-
DOCK_PRE_RANK	2.390290	-
DOCK_PRE_RANK	2.082856	-
DOCK_PRIMARY_POSE_ID	5586	-
DOCK_PRIMARY_POSE_ID	9489	-
DOCK_PRIMARY_POSE_ID	11286	-
DOCK_PRIMARY_POSE_ID	13781	-
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_T06	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:THR83;A:TRP47;A:VAL156;A:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:SER89;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ncccn1)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ncccn1)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ncccn1)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ncccn1)c1ccccc1	-
DOCK_SCORE	-24.318200	-
DOCK_SCORE	-17.902300	-
DOCK_SCORE	-29.432200	-
DOCK_SCORE	-29.125200	-
DOCK_SCORE_INTER	-24.809100	-
DOCK_SCORE_INTER	-20.425600	-
DOCK_SCORE_INTER	-35.537500	-
DOCK_SCORE_INTER	-35.247100	-
DOCK_SCORE_INTER_KCAL	-5.925554	-
DOCK_SCORE_INTER_KCAL	-4.878573	-
DOCK_SCORE_INTER_KCAL	-8.487990	-
DOCK_SCORE_INTER_KCAL	-8.418629	-
DOCK_SCORE_INTER_NORM	-1.305740	-
DOCK_SCORE_INTER_NORM	-1.075030	-
DOCK_SCORE_INTER_NORM	-1.870390	-
DOCK_SCORE_INTER_NORM	-1.855110	-
DOCK_SCORE_INTRA	0.490847	-
DOCK_SCORE_INTRA	2.523310	-
DOCK_SCORE_INTRA	6.105230	-
DOCK_SCORE_INTRA	6.121890	-
DOCK_SCORE_INTRA_KCAL	0.117237	-
DOCK_SCORE_INTRA_KCAL	0.602683	-
DOCK_SCORE_INTRA_KCAL	1.458210	-
DOCK_SCORE_INTRA_KCAL	1.462189	-
DOCK_SCORE_INTRA_NORM	0.025834	-
DOCK_SCORE_INTRA_NORM	0.132806	-
DOCK_SCORE_INTRA_NORM	0.321328	-
DOCK_SCORE_INTRA_NORM	0.322205	-
DOCK_SCORE_KCAL	-5.808305	-
DOCK_SCORE_KCAL	-4.275893	-
DOCK_SCORE_KCAL	-7.029763	-
DOCK_SCORE_KCAL	-6.956438	-
DOCK_SCORE_NORM	-1.279910	-
DOCK_SCORE_NORM	-0.942224	-
DOCK_SCORE_NORM	-1.549070	-
DOCK_SCORE_NORM	-1.532910	-
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_T06_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FORMULA	C10H12N6O2S	-
DOCK_SOURCE_FORMULA	C10H12N6O2S	-
DOCK_SOURCE_FORMULA	C10H12N6O2S	-
DOCK_SOURCE_FORMULA	C10H12N6O2S	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_LOGP	0.024000	-
DOCK_SOURCE_LOGP	0.024000	-
DOCK_SOURCE_LOGP	0.024000	-
DOCK_SOURCE_LOGP	0.024000	-
DOCK_SOURCE_MW	280.313000	-
DOCK_SOURCE_MW	280.313000	-
DOCK_SOURCE_MW	280.313000	-
DOCK_SOURCE_MW	280.313000	-
DOCK_SOURCE_NAME	NMT-TY0772	-
DOCK_SOURCE_NAME	NMT-TY0772	-
DOCK_SOURCE_NAME	NMT-TY0772	-
DOCK_SOURCE_NAME	NMT-TY0772	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	150.010000	-
DOCK_SOURCE_TPSA	150.010000	-
DOCK_SOURCE_TPSA	150.010000	-
DOCK_SOURCE_TPSA	150.010000	-
DOCK_STRAIN_DELTA	25.943930	-
DOCK_STRAIN_DELTA	17.862853	-
DOCK_STRAIN_DELTA	21.237229	-
DOCK_STRAIN_DELTA	21.722576	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
EXACT_MASS	280.074244624	Da
FORMULA	C10H12N6O2S	-
HBA	7	-
HBD	4	-
LOGP	0.02399999999999991	-
MOL_WEIGHT	280.313	g/mol
QED_SCORE	0.5786222270499389	-
ROTATABLE_BONDS	3	-
TPSA	150.01	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	2.6662103575983664	-29.1252	14	0.74	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	2 native pose available	2.944523796123663	-29.4322	14	0.74	-	Best pose
T03	T03	dockmulti_91311c650f2e_T03	3 native pose available	3.1170949224775	-24.3182	9	0.45	-	Best pose
T06	T06	dockmulti_91311c650f2e_T06	3 native pose available	3.39635074445896	-17.9023	17	0.81	-	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
928	2.6662103575983664	-1.85511	-29.1252	9	15	14	0.74	0.67	0.80	0.80	-	no	geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 21.7	Open pose
927	2.817027839794606	-1.72753	-30.0181	12	13	12	0.63	0.67	0.80	0.80	-	no	geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 15.8	Open pose

T07 — T07 2 poses · report dockmulti_91311c650f2e_T07

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
848	2.944523796123663	-1.87039	-29.4322	9	15	14	0.74	0.67	0.80	0.80	-	no	geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 21.2	Open pose
847	3.9134046702727576	-1.74874	-30.4019	11	15	14	0.74	0.67	0.80	0.80	-	no	geometry warning; 7 clashes; 12 protein contact clashes; moderate strain Δ 18.3	Open pose

T03 — T03 3 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
2268	3.1170949224775	-1.30574	-24.3182	4	14	9	0.45	0.29	0.40	0.40	-	no	geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 25.9	Open pose
2266	4.1761537048642605	-1.48177	-26.4623	10	17	11	0.55	0.57	0.80	0.80	-	no	geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 24.2	Open pose
2267	5.442531889953567	-1.66307	-31.0938	9	16	11	0.55	0.57	0.80	0.80	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 26.0	Open pose

T06 — T06 3 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
910	3.39635074445896	-1.07503	-17.9023	6	17	17	0.81	0.40	0.50	0.50	-	no	geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 17.9	Open pose
911	5.211462340964783	-1.17556	-21.6784	5	20	18	0.86	0.40	0.50	0.50	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 24.7	Open pose
912	6.8469444483002535	-1.25726	-17.7812	10	20	18	0.86	1.00	1.00	1.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 23.7	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-TY0772

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