ZINC 12

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ZINC Item

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55431617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propylcyclohexyl)penta 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)	3.54	6.68	-18.34	3	5	0	70	367.559	8	↓ MOL2 SDF SMILES Flexibase

67126938

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-[(1S,2R,3R)-2,3-dimethylc 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)	3.00	4.39	-13.17	3	5	0	70	353.532	6	↓ MOL2 SDF SMILES Flexibase

67126940

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-[(1S,2R,3S)-2,3-dimethylc 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)	3.00	5.18	-12.68	3	5	0	70	353.532	6	↓ MOL2 SDF SMILES Flexibase

67126942

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-[(1R,2R,3R)-2,3-dimethylc 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)	3.00	4.57	-13.1	3	5	0	70	353.532	6	↓ MOL2 SDF SMILES Flexibase

67126944

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-[(1R,2R,3S)-2,3-dimethylc 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)	3.00	4.79	-13.17	3	5	0	70	353.532	6	↓ MOL2 SDF SMILES Flexibase

67127914

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-methylcyclohexyl)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)	2.29	4.47	-12.88	3	5	0	70	339.505	6	↓ MOL2 SDF SMILES Flexibase

67127916

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-methylcyclohexyl)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)	2.29	4.47	-13.06	3	5	0	70	339.505	6	↓ MOL2 SDF SMILES Flexibase

67127917

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-methylcyclohexyl)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)	2.29	5.28	-18.35	3	5	0	70	339.505	6	↓ MOL2 SDF SMILES Flexibase

67127920

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-methylcyclohexyl)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)	2.29	5.22	-13.83	3	5	0	70	339.505	6	↓ MOL2 SDF SMILES Flexibase

67143166

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-cyclohexyl-N-methyl-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)	2.77	5.27	-13.9	2	5	0	61	339.505	6	↓ MOL2 SDF SMILES Flexibase

67143167

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-cyclohexyl-N-methyl-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)	2.77	5.26	-14	2	5	0	61	339.505	6	↓ MOL2 SDF SMILES Flexibase

67143168

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-cyclohexyl-N-methyl-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)	2.77	6.48	-18.91	2	5	0	61	339.505	6	↓ MOL2 SDF SMILES Flexibase

67143169

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-cyclohexyl-N-methyl-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)	2.77	6.01	-14.68	2	5	0	61	339.505	6	↓ MOL2 SDF SMILES Flexibase

67160346

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-cyclohexyl-N-ethyl-pentan 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)	3.14	6.25	-12.58	2	5	0	61	353.532	7	↓ MOL2 SDF SMILES Flexibase

67160347

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-cyclohexyl-N-ethyl-pentan 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)	3.14	6.25	-12.67	2	5	0	61	353.532	7	↓ MOL2 SDF SMILES Flexibase

67160348

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-cyclohexyl-N-ethyl-pentan 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)	3.14	7.45	-17.66	2	5	0	61	353.532	7	↓ MOL2 SDF SMILES Flexibase

67160349

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-cyclohexyl-N-ethyl-pentan 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)	3.14	6.99	-13.45	2	5	0	61	353.532	7	↓ MOL2 SDF SMILES Flexibase

67232498

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-propylcyclohexyl)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)	3.54	5.46	-13.39	3	5	0	70	367.559	8	↓ MOL2 SDF SMILES Flexibase

67232499

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-propylcyclohexyl)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)	3.54	5.47	-13.51	3	5	0	70	367.559	8	↓ MOL2 SDF SMILES Flexibase

67232500

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-propylcyclohexyl)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)	3.54	7.1	-17.7	3	5	0	70	367.559	8	↓ MOL2 SDF SMILES Flexibase

67232501

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-propylcyclohexyl)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)	3.54	6.21	-14.31	3	5	0	70	367.559	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 119972
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 = 119972 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=119972&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": "119972"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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