ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

14013383

Analogs

39261976
8938934
8938942
8938946

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-4-yl]-N-(o-tolyl)pentanamide 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6…

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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)	2.71	5.68	-19.94	3	5	0	70	333.457	6	↓ MOL2 SDF SMILES Flexibase

14013386

Analogs

39261976
8938934
8938942
8938946

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-4-yl]-N-(o-tolyl)pentanamide 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6…

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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)	2.71	5.26	-15.68	3	5	0	70	333.457	6	↓ MOL2 SDF SMILES Flexibase

67125355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methoxyphenyl)pentanam 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.35	2.96	-15.21	3	6	0	79	349.456	7	↓ MOL2 SDF SMILES Flexibase

67125356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methoxyphenyl)pentanam 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.35	2.95	-15.38	3	6	0	79	349.456	7	↓ MOL2 SDF SMILES Flexibase

67125357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methoxyphenyl)pentanam 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.35	4.16	-20.01	3	6	0	79	349.456	7	↓ MOL2 SDF SMILES Flexibase

67125358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methoxyphenyl)pentanam 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.35	3.7	-16.23	3	6	0	79	349.456	7	↓ MOL2 SDF SMILES Flexibase

67125569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-chloro-4-methyl-phenyl 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6…

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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	4.75	-13.7	3	5	0	70	367.902	6	↓ MOL2 SDF SMILES Flexibase

67125570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-chloro-4-methyl-phenyl 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6…

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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	4.75	-13.82	3	5	0	70	367.902	6	↓ MOL2 SDF SMILES Flexibase

67125571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-chloro-4-methyl-phenyl 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6…

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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	5.97	-18.38	3	5	0	70	367.902	6	↓ MOL2 SDF SMILES Flexibase

67125572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-chloro-4-methyl-phenyl 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6…

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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	5.49	-14.73	3	5	0	70	367.902	6	↓ MOL2 SDF SMILES Flexibase

67125599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-tert-butylphenyl)penta 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	4.02	5.98	-14.49	3	5	0	70	375.538	7	↓ MOL2 SDF SMILES Flexibase

67125600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-tert-butylphenyl)penta 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	4.02	5.98	-14.56	3	5	0	70	375.538	7	↓ MOL2 SDF SMILES Flexibase

67125601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-tert-butylphenyl)penta 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	4.02	7.19	-19.44	3	5	0	70	375.538	7	↓ MOL2 SDF SMILES Flexibase

67125602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-tert-butylphenyl)penta 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	4.02	6.72	-15.33	3	5	0	70	375.538	7	↓ MOL2 SDF SMILES Flexibase

67125892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-butylphenyl)pentanamid 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	4.18	6.66	-14.58	3	5	0	70	375.538	9	↓ MOL2 SDF SMILES Flexibase

67125893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-butylphenyl)pentanamid 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	4.18	6.65	-14.63	3	5	0	70	375.538	9	↓ MOL2 SDF SMILES Flexibase

67125894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-butylphenyl)pentanamid 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	4.18	7.87	-19.54	3	5	0	70	375.538	9	↓ MOL2 SDF SMILES Flexibase

67125895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-butylphenyl)pentanamid 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	4.18	7.4	-15.46	3	5	0	70	375.538	9	↓ MOL2 SDF SMILES Flexibase

67126222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(5-fluoro-2-methyl-phenyl 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.85	5.83	-21.65	3	5	0	70	351.447	6	↓ MOL2 SDF SMILES Flexibase

67126376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-fluoro-4-methyl-phenyl 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.85	4.36	-14.04	3	5	0	70	351.447	6	↓ MOL2 SDF SMILES Flexibase

67126377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-fluoro-4-methyl-phenyl 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.85	4.36	-14.19	3	5	0	70	351.447	6	↓ MOL2 SDF SMILES Flexibase

67126380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-fluoro-4-methyl-phenyl 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.85	5.57	-18.71	3	5	0	70	351.447	6	↓ MOL2 SDF SMILES Flexibase

67126381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-fluoro-4-methyl-phenyl 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.85	5.11	-15.09	3	5	0	70	351.447	6	↓ MOL2 SDF SMILES Flexibase

67131282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methylsulfanylphenyl)p 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.72	4.68	-14.68	3	5	0	70	365.524	7	↓ MOL2 SDF SMILES Flexibase

67131283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methylsulfanylphenyl)p 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.72	4.68	-14.78	3	5	0	70	365.524	7	↓ MOL2 SDF SMILES Flexibase

67131285

Analogs

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Popular Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methylsulfanylphenyl)p 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.72	5.89	-19.36	3	5	0	70	365.524	7	↓ MOL2 SDF SMILES Flexibase

67131287

Analogs

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Popular Name: 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methylsulfanylphenyl)p 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.72	5.41	-15.67	3	5	0	70	365.524	7	↓ MOL2 SDF SMILES Flexibase

67162078

Analogs

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Popular Name: 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(dimethylamino)phenyl] 5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.37	4.88	-13.65	3	6	0	73	362.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	5.25	-47.24	4	6	1	75	363.507	7	↓ MOL2 SDF SMILES Flexibase

67162079

Analogs

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Popular Name: 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(dimethylamino)phenyl] 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.37	4.88	-13.71	3	6	0	73	362.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	5.25	-47.48	4	6	1	75	363.507	7	↓ MOL2 SDF SMILES Flexibase

67162080

Analogs

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Popular Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(dimethylamino)phenyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.37	6.1	-18.48	3	6	0	73	362.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.46	-50.4	4	6	1	75	363.507	7	↓ MOL2 SDF SMILES Flexibase

67162081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(dimethylamino)phenyl] 5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6…

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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)	2.37	5.63	-14.56	3	6	0	73	362.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	5.98	-47.75	4	6	1	75	363.507	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48778
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 = 48778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48778&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": "48778"        

    });
</script>

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