ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	9.25	-43.93	1	7	1	84	351.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	8.71	-25.97	0	7	0	82	350.359	2	↓ MOL2 SDF SMILES Flexibase

5778438

Analogs

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Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	1.61	-13.97	0	6	0	69	356.403	6	↓ MOL2 SDF SMILES Flexibase

5778855

Analogs

5794593
4925984

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Popular Name: 4-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-thia-1,5-diazabicyclo[4.3.0]nona-3 4-[[5-(3,4-dimethylphenyl)-1,3,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	-2.16	-14.33	0	6	0	73	370.459	4	↓ MOL2 SDF SMILES Flexibase

5778902

Analogs

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Popular Name: (2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl (2-oxo-7-thia-1,5-diazabicyclo[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	2.01	-21.16	0	8	0	106	357.347	6	↓ MOL2 SDF SMILES Flexibase

5779264

Analogs

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Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	11.09	-44.05	1	8	1	108	372.382	6	↓ MOL2 SDF SMILES Flexibase

5779480

Analogs

5403772

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Popular Name: (2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl (2-oxo-7-thia-1,5-diazabicyclo[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	2.28	-17.9	0	8	0	88	402.428	8	↓ MOL2 SDF SMILES Flexibase

5779510

Analogs

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Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	10.28	-43.62	1	8	1	108	360.371	5	↓ MOL2 SDF SMILES Flexibase

5780264

Analogs

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Popular Name: (2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl (2-oxo-7-thia-1,5-diazabicyclo[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	0.74	-15.91	0	5	0	60	382.466	6	↓ MOL2 SDF SMILES Flexibase

5780361

Analogs

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Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	0.81	-14.98	0	5	0	60	396.493	6	↓ MOL2 SDF SMILES Flexibase

5780562

Analogs

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Popular Name: 3-[(5-chlorobenzothiazol-2-yl)sulfanylmethyl]-7-methyl-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trie 3-[(5-chlorobenzothiazol-2-yl)su…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	-2.25	-13.11	0	4	0	47	379.919	3	↓ MOL2 SDF SMILES Flexibase

5780810

Analogs

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Popular Name: 3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-5-one 3-[[3,5-bis(trifluoromethyl)phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	4.46	-12.27	0	4	0	43	394.296	5	↓ MOL2 SDF SMILES Flexibase

5780980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	2.11	-14.89	0	5	0	60	332.356	5	↓ MOL2 SDF SMILES Flexibase

5781063

Analogs

4580369

Draw Identity 99% 90% 80% 70%

Popular Name: (2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl (2-oxo-7-thia-1,5-diazabicyclo[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	2.74	-12.17	0	6	0	69	370.308	6	↓ MOL2 SDF SMILES Flexibase

5781133

Analogs

4580442

Draw Identity 99% 90% 80% 70%

Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	2.81	-11.28	0	6	0	69	384.335	6	↓ MOL2 SDF SMILES Flexibase

6541164

Analogs

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Popular Name: 3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-7-methyl-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-5 3-[[5-(4-bromophenyl)tetrazol-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	8.5	-39.24	1	7	1	79	404.273	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.1	-13.53	0	7	0	78	403.265	3	↓ MOL2 SDF SMILES Flexibase

6729184

Analogs

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Popular Name:

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	-3.96	-11.99	0	4	0	46	283.403	3	↓ MOL2 SDF SMILES Flexibase

7722347

Analogs

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Popular Name: (2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl (2-oxo-7-thia-1,5-diazabicyclo[4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	0.3	-14.09	0	6	0	73	411.508	6	↓ MOL2 SDF SMILES Flexibase

7722976

Analogs

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Popular Name: 4-[(4-ethyl-5-morpholino-1,2,4-triazol-3-yl)sulfanylmethyl]-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8 4-[(4-ethyl-5-morpholino-1,2,4-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	9.67	-16.55	0	8	0	78	378.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	10.09	-41.43	1	8	1	79	379.491	5	↓ MOL2 SDF SMILES Flexibase

8981097

Analogs

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Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	-0.33	-15.11	1	8	0	99	415.471	8	↓ MOL2 SDF SMILES Flexibase

9284355

Analogs

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Popular Name: 4-[[3-methyl-7-(2-thienyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl]sulfanylmethyl]-7 4-[[3-methyl-7-(2-thienyl)-9-thi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	-2.39	-14.67	0	5	0	60	428.589	4	↓ MOL2 SDF SMILES Flexibase

9284360

Analogs

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Popular Name: N,N-diethyl-3-[5-[(2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methylsulfanyl]-1,3,4-o N,N-diethyl-3-[5-[(2-oxo-7-thia-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	-6.38	-20.31	0	9	0	110	477.593	8	↓ MOL2 SDF SMILES Flexibase

9284414

Analogs

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Popular Name: 8,9-dimethyl-3-(o-tolyl)-4-[(2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methylsulfany 8,9-dimethyl-3-(o-tolyl)-4-[(2-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	0.06	-18.42	0	6	0	69	466.613	4	↓ MOL2 SDF SMILES Flexibase

9560752

Analogs

6784752

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Popular Name: 3,7-dimethyl-5-oxo-N-(3,4,5-trimethoxyphenyl)-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4-sulf 3,7-dimethyl-5-oxo-N-(3,4,5-trim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	-2.64	-17.85	1	9	0	108	425.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	-2.06	-55.69	0	9	-1	110	424.48	6	↓ MOL2 SDF SMILES Flexibase

9560753

Analogs

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Popular Name: N-(4-bromo-3-methyl-phenyl)-3,7-dimethyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4-sul N-(4-bromo-3-methyl-phenyl)-3,7-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	-3.69	-18.87	1	6	0	80	428.333	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	-3.12	-52.16	0	6	-1	82	427.325	3	↓ MOL2 SDF SMILES Flexibase

9560754

Analogs

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Popular Name: dimethyl dimethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	-1.48	-20.46	1	10	0	133	451.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	-0.9	-57.66	0	10	-1	135	450.474	7	↓ MOL2 SDF SMILES Flexibase

9560756

Analogs

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Popular Name: N-(4-bromophenyl)-3,7-dimethyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4-sulfonamide N-(4-bromophenyl)-3,7-dimethyl-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	-4.19	-13.95	1	6	0	80	414.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	-3.62	-51.19	0	6	-1	82	413.298	3	↓ MOL2 SDF SMILES Flexibase

9560758

Analogs

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Popular Name: 3,7-dimethyl-5-oxo-N-[4-(1-piperidylmethyl)phenyl]-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4 3,7-dimethyl-5-oxo-N-[4-(1-piper…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	9.66	-48.22	2	7	1	85	433.579	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.7	-68.43	1	7	0	87	432.571	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	10.07	-90.95	3	7	2	86	434.587	5	↓ MOL2 SDF SMILES Flexibase

10497479

Analogs

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Popular Name: 7-methyl-3-[[2-oxo-5-(trifluoromethyl)-1-pyridyl]methyl]-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-tr 7-methyl-3-[[2-oxo-5-(trifluorom…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	2.53	-16	0	5	0	56	341.314	3	↓ MOL2 SDF SMILES Flexibase

10497679

Analogs

11318067

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Popular Name: 4-[(9-methyl-2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl]-7-(p-tolyl)-9-thia-2, 4-[(9-methyl-2-oxo-7-thia-1,5-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	0.09	-19.97	0	6	0	69	420.519	3	↓ MOL2 SDF SMILES Flexibase

10497698

Analogs

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Popular Name: 3-[[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]methyl]-7-methyl-9 3-[[7-(4-fluorophenyl)-5-oxo-9-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	0.51	-19.74	0	6	0	69	424.482	3	↓ MOL2 SDF SMILES Flexibase

10497728

Analogs

10497742
10497743

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Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methylBLAHone (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	-1.14	-19.63	0	6	0	69	384.486	2	↓ MOL2 SDF SMILES Flexibase

10497742

Analogs

10497743
10497728

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Popular Name: methyl-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]BLAHone methyl-[(7-methyl-5-oxo-9-thia-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	-0.77	-19.24	0	6	0	69	398.513	2	↓ MOL2 SDF SMILES Flexibase

10497743

Analogs

10497728
10497742

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]BLAHone methyl-[(7-methyl-5-oxo-9-thia-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	-0.77	-19.27	0	6	0	69	398.513	2	↓ MOL2 SDF SMILES Flexibase

10497759

Analogs

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Popular Name: 7,8-dimethyl-4-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]-9-thia-2 7,8-dimethyl-4-[(7-methyl-5-oxo-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	-0.34	-19.06	0	6	0	69	358.448	2	↓ MOL2 SDF SMILES Flexibase

10497769

Analogs

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Popular Name: (7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methylBLAHone (7-methyl-5-oxo-9-thia-2,6-diaza…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	-1.11	-20.95	0	6	0	69	370.459	2	↓ MOL2 SDF SMILES Flexibase

10497787

Analogs

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Popular Name: 7-methyl-3-[(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]-9-thia-2,6- 7-methyl-3-[(5-oxo-8-phenyl-9-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	-0.43	-21.13	0	6	0	69	406.492	3	↓ MOL2 SDF SMILES Flexibase

10498219

Analogs

10498220

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Popular Name: 5-(4-chlorophenyl)-5-methyl-3-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)m 5-(4-chlorophenyl)-5-methyl-3-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	-1.63	-15.48	1	7	0	83	402.863	3	↓ MOL2 SDF SMILES Flexibase

10498220

Analogs

10498219

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-5-methyl-3-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)m 5-(4-chlorophenyl)-5-methyl-3-[(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	-1.66	-15.19	1	7	0	83	402.863	3	↓ MOL2 SDF SMILES Flexibase

10498279

Analogs

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Popular Name: 4-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]-9-phenyl-2,4,8,9-tetr 4-[(7-methyl-5-oxo-9-thia-2,6-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	0.91	-23.2	0	8	0	87	390.428	3	↓ MOL2 SDF SMILES Flexibase

10498967

Analogs

10537539
10537541
10537542
10537546

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-2-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]-2,4-diazaspi 8-methyl-2-[(7-methyl-5-oxo-9-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	-2.33	-15.31	1	7	0	83	360.439	2	↓ MOL2 SDF SMILES Flexibase

10499503

Analogs

10499507
10499621
10499624
10537775
10537778

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]-5-phenyl-imi 5-methyl-3-[(7-methyl-5-oxo-9-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	-1.48	-15.54	1	7	0	83	368.418	3	↓ MOL2 SDF SMILES Flexibase

10499507

Analogs

10499621
10499624
10537775
10537778
11539407

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]-5-phenyl-imi 5-methyl-3-[(7-methyl-5-oxo-9-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	-1.48	-15.02	1	7	0	83	368.418	3	↓ MOL2 SDF SMILES Flexibase

10499621

Analogs

10499624
10537775
10537778
11539407
11539408

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[(9-methyl-2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl]-5-(p-tolyl)i 5-methyl-3-[(9-methyl-2-oxo-7-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	-1.16	-15.63	1	7	0	83	382.445	3	↓ MOL2 SDF SMILES Flexibase

10499624

Analogs

10537775
10537778
11539407
11539408
10499503

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[(9-methyl-2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl]-5-(p-tolyl)i 5-methyl-3-[(9-methyl-2-oxo-7-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	-1.16	-14.95	1	7	0	83	382.445	3	↓ MOL2 SDF SMILES Flexibase

10499713

Analogs

10499715

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-3-[(9-methyl-2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl]-5-phenyl-imid 5-ethyl-3-[(9-methyl-2-oxo-7-thi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	-0.91	-15.21	1	7	0	83	382.445	4	↓ MOL2 SDF SMILES Flexibase

10499715

Analogs

10499713

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-3-[(9-methyl-2-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5,8-trien-4-yl)methyl]-5-phenyl-imid 5-ethyl-3-[(9-methyl-2-oxo-7-thi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	-1.01	-15.57	1	7	0	83	382.445	4	↓ MOL2 SDF SMILES Flexibase

61703948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3-phenyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[4-(4-acetylphenyl)piperazin-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	11.47	-44.7	1	6	1	59	445.568	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	11.13	-16.41	0	6	0	58	444.56	5	↓ MOL2 SDF SMILES Flexibase

10502561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(5-bromo-2-thienyl)ethyl]-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4-carboxamide N-[2-(5-bromo-2-thienyl)ethyl]-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	6.45	-13.62	1	5	0	63	384.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.94	-43.35	2	5	1	65	385.288	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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