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)	0.60	4.82	-59.08	4	5	1	83	299.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	3.81	-11	3	5	0	84	298.371	1	↓ MOL2 SDF SMILES Flexibase

8979644

Analogs

8979645
8979766
8979767

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-phenylpiperazin-1-yl)carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzamide N-[2-(4-phenylpiperazin-1-yl)car…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.58	-3.19	-12.23	1	6	0	65	432.549	4	↓ MOL2 SDF SMILES Flexibase

8979645

Analogs

8979766
8979767
8979644

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-phenylpiperazin-1-yl)carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzamide N-[2-(4-phenylpiperazin-1-yl)car…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.58	-3.04	-13.04	1	6	0	65	432.549	4	↓ MOL2 SDF SMILES Flexibase

8979646

Analogs

8979647

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(2-chlorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(2-chlorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.21	-2.87	-11.12	1	6	0	65	466.994	4	↓ MOL2 SDF SMILES Flexibase

8979647

Analogs

8979646

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(2-chlorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(2-chlorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.21	-3.18	-13.07	1	6	0	65	466.994	4	↓ MOL2 SDF SMILES Flexibase

8979648

Analogs

8979649

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(3-chlorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.24	-3.39	-11.05	1	6	0	65	466.994	4	↓ MOL2 SDF SMILES Flexibase

8979649

Analogs

8979648

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(3-chlorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.24	-3.53	-12.44	1	6	0	65	466.994	4	↓ MOL2 SDF SMILES Flexibase

8979650

Analogs

8979651

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(2-fluorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.70	-2.31	-12.08	1	6	0	65	450.539	4	↓ MOL2 SDF SMILES Flexibase

8979651

Analogs

8979650

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(2-fluorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.70	-2.78	-13.17	1	6	0	65	450.539	4	↓ MOL2 SDF SMILES Flexibase

8979652

Analogs

8979653

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(4-fluorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(4-fluorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.75	-2.23	-12.41	1	6	0	65	450.539	4	↓ MOL2 SDF SMILES Flexibase

8979653

Analogs

8979652

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(4-fluorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(4-fluorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.75	-2.64	-13.34	1	6	0	65	450.539	4	↓ MOL2 SDF SMILES Flexibase

8979654

Analogs

8979655

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzam N-[6-[4-(4-methoxyphenyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-3.28	-13.72	1	7	0	74	462.575	5	↓ MOL2 SDF SMILES Flexibase

8979655

Analogs

8979654

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzam N-[6-[4-(4-methoxyphenyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-2.97	-13.67	1	7	0	74	462.575	5	↓ MOL2 SDF SMILES Flexibase

8979656

Analogs

8979657

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzam N-[6-[4-(2-methoxyphenyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.59	-2.98	-13.98	1	7	0	74	462.575	5	↓ MOL2 SDF SMILES Flexibase

8979657

Analogs

8979656

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzam N-[6-[4-(2-methoxyphenyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.59	-2.95	-12.71	1	7	0	74	462.575	5	↓ MOL2 SDF SMILES Flexibase

8979658

Analogs

8979659
8979780
8979781

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzoylamino-N-(3-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-benzoylamino-N-(3-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-3.76	-13.71	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	-3.65	-46.48	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979659

Analogs

8979780
8979781
8979658

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzoylamino-N-(3-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-benzoylamino-N-(3-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-3.76	-13.33	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	-3.65	-46.54	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979660

Analogs

8979661
8979782
8979783

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzoylamino-N-(2-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-benzoylamino-N-(2-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.98	-3.96	-14.59	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	-3.9	-43.68	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979661

Analogs

8979782
8979783
8979660

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzoylamino-N-(2-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-benzoylamino-N-(2-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.98	-3.94	-14.29	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	-3.88	-40.29	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979662

Analogs

8979663

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzoylamino-N-(4-dimethylaminophenyl)-2-thia-4-azabicyclo[3.3.0]octa-3,9-diene-6-carboxamide 3-benzoylamino-N-(4-dimethylamin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.55	-2.18	-13.47	2	6	0	74	406.511	5	↓ MOL2 SDF SMILES Flexibase

8979663

Analogs

8979662

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzoylamino-N-(4-dimethylaminophenyl)-2-thia-4-azabicyclo[3.3.0]octa-3,9-diene-6-carboxamide 3-benzoylamino-N-(4-dimethylamin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.55	-2.16	-14.11	2	6	0	74	406.511	5	↓ MOL2 SDF SMILES Flexibase

8979664

Analogs

8979665

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzoylamino-N-(4-diethylamino-2-methyl-phenyl)-2-thia-4-azabicyclo[3.3.0]octa-3,9-diene-6-carboxa 3-benzoylamino-N-(4-diethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-1.13	-12.72	2	6	0	74	448.592	7	↓ MOL2 SDF SMILES Flexibase

8979665

Analogs

8979664

Draw Identity 99% 90% 80% 70%

Popular Name: 3-benzoylamino-N-(4-diethylamino-2-methyl-phenyl)-2-thia-4-azabicyclo[3.3.0]octa-3,9-diene-6-carboxa 3-benzoylamino-N-(4-diethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-1.13	-14.26	2	6	0	74	448.592	7	↓ MOL2 SDF SMILES Flexibase

8979666

Analogs

8979667
8979788
8979789

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzoylamino-N-(4-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-benzoylamino-N-(4-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.86	-3.74	-13.34	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	-3.63	-47.25	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979667

Analogs

8979788
8979789
8979666

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzoylamino-N-(4-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-benzoylamino-N-(4-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.86	-3.74	-13.33	2	6	0	83	378.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	-3.63	-47.29	3	6	1	85	379.465	5	↓ MOL2 SDF SMILES Flexibase

8979668

Analogs

8979669

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7 N-[2-[4-[3-(trifluoromethyl)phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.45	-1.08	-11.37	1	6	0	65	500.546	5	↓ MOL2 SDF SMILES Flexibase

8979669

Analogs

8979668

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7 N-[2-[4-[3-(trifluoromethyl)phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.45	-1.2	-12.23	1	6	0	65	500.546	5	↓ MOL2 SDF SMILES Flexibase

8979670

Analogs

8979671

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(4-chlorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(4-chlorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.26	-3.12	-11.95	1	6	0	65	466.994	4	↓ MOL2 SDF SMILES Flexibase

8979671

Analogs

8979670

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[4-(4-chlorophenyl)piperazin-1-yl]carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]benzami N-[2-[4-(4-chlorophenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.26	-3.52	-12.78	1	6	0	65	466.994	4	↓ MOL2 SDF SMILES Flexibase

8979672

Analogs

8979673

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[4-(4-acetylphenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzami N-[6-[4-(4-acetylphenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.48	-3	-17.1	1	7	0	82	474.586	5	↓ MOL2 SDF SMILES Flexibase

8979673

Analogs

8979672

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[4-(4-acetylphenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzami N-[6-[4-(4-acetylphenyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.48	-2.53	-14.54	1	7	0	82	474.586	5	↓ MOL2 SDF SMILES Flexibase

8979674

Analogs

8979675

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[4-(3-methoxyphenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzam N-[6-[4-(3-methoxyphenyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.61	-3.36	-12.8	1	7	0	74	462.575	5	↓ MOL2 SDF SMILES Flexibase

8979675

Analogs

8979674

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-[4-(3-methoxyphenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzam N-[6-[4-(3-methoxyphenyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.61	-3.17	-12.53	1	7	0	74	462.575	5	↓ MOL2 SDF SMILES Flexibase

8979693

Analogs

8979694

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorobenzoyl)amino-N-(3-pyridylmethyl)-2-thia-4-azabicyclo[3.3.0]octa-3,9-diene-6-carboxamide 3-(4-fluorobenzoyl)amino-N-(3-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.07	-3.04	-12.42	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	-2.93	-44.18	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979694

Analogs

8979693

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorobenzoyl)amino-N-(3-pyridylmethyl)-2-thia-4-azabicyclo[3.3.0]octa-3,9-diene-6-carboxamide 3-(4-fluorobenzoyl)amino-N-(3-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.07	-3.03	-13.49	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	-2.91	-46.99	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979696

Analogs

8979697

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorobenzoyl)amino-N-(2-pyridylmethyl)-2-thia-4-azabicyclo[3.3.0]octa-3,9-diene-6-carboxamide 3-(4-fluorobenzoyl)amino-N-(2-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.14	-3.2	-13.67	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	-3.14	-41.14	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979697

Analogs

8979696

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorobenzoyl)amino-N-(2-pyridylmethyl)-2-thia-4-azabicyclo[3.3.0]octa-3,9-diene-6-carboxamide 3-(4-fluorobenzoyl)amino-N-(2-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.14	-3.22	-14.17	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	-3.16	-44.26	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979705

Analogs

8979706

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-fluorobenzoyl)amino-N-(4-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-(4-fluorobenzoyl)amino-N-(4-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.02	-3.02	-13.2	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	-2.91	-47.84	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979706

Analogs

8979705

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-fluorobenzoyl)amino-N-(4-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-(4-fluorobenzoyl)amino-N-(4-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.02	-3	-13.04	2	6	0	83	396.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	-2.89	-47.93	3	6	1	85	397.455	5	↓ MOL2 SDF SMILES Flexibase

8979766

Analogs

8979767
8979644
8979645

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-(4-phenylpiperazin-1-yl)carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]-benzami 4-methyl-N-[2-(4-phenylpiperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.03	-2.87	-12.03	1	6	0	65	446.576	4	↓ MOL2 SDF SMILES Flexibase

8979767

Analogs

8979644
8979645
8979766

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-(4-phenylpiperazin-1-yl)carbonyl-6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl]-benzami 4-methyl-N-[2-(4-phenylpiperazin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.03	-2.72	-12.79	1	6	0	65	446.576	4	↓ MOL2 SDF SMILES Flexibase

8979780

Analogs

8979781
8979658
8979659

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylbenzoyl)amino-N-(3-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-(4-methylbenzoyl)amino-N-(3-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-3.44	-13.55	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	-3.33	-46.33	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979781

Analogs

8979658
8979659
8979780

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylbenzoyl)amino-N-(3-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-(4-methylbenzoyl)amino-N-(3-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-3.46	-12.7	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	-3.35	-43.19	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979782

Analogs

8979783
8979660
8979661

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylbenzoyl)amino-N-(2-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-(4-methylbenzoyl)amino-N-(2-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-3.63	-14.27	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	-3.58	-43.48	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979783

Analogs

8979660
8979661
8979782

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylbenzoyl)amino-N-(2-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-(4-methylbenzoyl)amino-N-(2-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-3.62	-14.88	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	-3.56	-43.43	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979788

Analogs

8979789
8979666
8979667

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylbenzoyl)amino-N-(4-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-(4-methylbenzoyl)amino-N-(4-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.31	-3.42	-13.06	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	-3.31	-47.21	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979789

Analogs

8979666
8979667
8979788

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylbenzoyl)amino-N-(4-pyridylmethyl)-6-thia-8-azabicyclo[3.3.0]octa-7,9-diene-2-carboxamide 7-(4-methylbenzoyl)amino-N-(4-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.31	-3.42	-13.09	2	6	0	83	392.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	-3.31	-47.15	3	6	1	85	393.492	5	↓ MOL2 SDF SMILES Flexibase

8979798

Analogs

8979799

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(4-phenylpiperazin-1-yl)carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzo[1,3]dioxole N-[6-(4-phenylpiperazin-1-yl)car…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.47	-4.12	-15.16	1	8	0	84	476.558	4	↓ MOL2 SDF SMILES Flexibase

8979799

Analogs

8979798

Draw Identity 99% 90% 80% 70%

Popular Name: N-[6-(4-phenylpiperazin-1-yl)carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzo[1,3]dioxole N-[6-(4-phenylpiperazin-1-yl)car…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.47	-4.02	-15.1	1	8	0	84	476.558	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3569
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3569&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "3569"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations