ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

32955091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro (7R)-2-[(2,4-dimethylphenyl)meth…

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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)	6.60	17.76	-18.11	2	6	0	72	527.719	7	↓ MOL2 SDF SMILES Flexibase

32955093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[(2,4-dimethylphenyl)methylsulfanyl]-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro (7S)-2-[(2,4-dimethylphenyl)meth…

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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)	6.60	17.91	-13.2	2	6	0	72	527.719	7	↓ MOL2 SDF SMILES Flexibase

32955233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(3-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]tri (7R)-2-[(4-chlorophenyl)methylsu…

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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)	6.05	14.97	-14.17	2	7	0	81	518.042	7	↓ MOL2 SDF SMILES Flexibase

32955235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(3-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]tri (7S)-2-[(4-chlorophenyl)methylsu…

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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)	6.05	14.97	-12.31	2	7	0	81	518.042	7	↓ MOL2 SDF SMILES Flexibase

54644387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo (7S)-2-benzylsulfanyl-N-(2,3-dim…

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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)	6.55	16.87	-17.37	2	7	0	81	525.678	8	↓ MOL2 SDF SMILES Flexibase

54644389

Analogs

40902516
40902518

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazol (7R)-2-benzylsulfanyl-N-(2,3-dim…

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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)	6.17	16.08	-16.39	2	7	0	81	511.651	7	↓ MOL2 SDF SMILES Flexibase

54644392

Analogs

40902516
40902518

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazol (7S)-2-benzylsulfanyl-N-(2,3-dim…

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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)	6.17	15.99	-18.27	2	7	0	81	511.651	7	↓ MOL2 SDF SMILES Flexibase

54644394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo (7R)-2-benzylsulfanyl-N-(2,4-dim…

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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)	6.57	17.31	-18.11	2	7	0	81	525.678	8	↓ MOL2 SDF SMILES Flexibase

54644396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo (7S)-2-benzylsulfanyl-N-(2,4-dim…

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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)	6.57	16.97	-17.15	2	7	0	81	525.678	8	↓ MOL2 SDF SMILES Flexibase

54644399

Analogs

40902516
40902518
9597440

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazol (7R)-2-benzylsulfanyl-N-(2,4-dim…

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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)	6.20	16.14	-16.31	2	7	0	81	511.651	7	↓ MOL2 SDF SMILES Flexibase

54644401

Analogs

40902516
40902518
9597440

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazol (7S)-2-benzylsulfanyl-N-(2,4-dim…

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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)	6.20	16.16	-18.14	2	7	0	81	511.651	7	↓ MOL2 SDF SMILES Flexibase

54644403

Analogs

40902512
40902514

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-benzylsulfanyl-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1, (7R)-2-benzylsulfanyl-7-(3-ethox…

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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)	5.76	15.19	-16.95	2	8	0	90	527.65	9	↓ MOL2 SDF SMILES Flexibase

54644405

Analogs

40902512
40902514

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1, (7S)-2-benzylsulfanyl-7-(3-ethox…

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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)	5.76	14.81	-16.94	2	8	0	90	527.65	9	↓ MOL2 SDF SMILES Flexibase

54644408

Analogs

40902512
40902514

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-benzylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1, (7R)-2-benzylsulfanyl-N-(2-ethox…

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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)	5.76	15.02	-16.53	2	8	0	90	527.65	9	↓ MOL2 SDF SMILES Flexibase

54644410

Analogs

40902512
40902514

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1, (7S)-2-benzylsulfanyl-N-(2-ethox…

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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)	5.76	14.93	-17.93	2	8	0	90	527.65	9	↓ MOL2 SDF SMILES Flexibase

54644529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-7-(3-isopropoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyr (7S)-2-benzylsulfanyl-7-(3-isopr…

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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)	6.11	16.47	-11.57	2	7	0	81	511.651	8	↓ MOL2 SDF SMILES Flexibase

54644532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-benzylsulfanyl-7-(3-isopropoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyr (7R)-2-benzylsulfanyl-7-(3-isopr…

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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)	6.11	16.46	-11.49	2	7	0	81	511.651	8	↓ MOL2 SDF SMILES Flexibase

54644534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-benzylsulfanyl-7-(3-isopropoxyphenyl)-5-methyl-N-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a] (7R)-2-benzylsulfanyl-7-(3-isopr…

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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)	6.54	16.89	-15.88	2	7	0	81	525.678	8	↓ MOL2 SDF SMILES Flexibase

54644536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-7-(3-isopropoxyphenyl)-5-methyl-N-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a] (7S)-2-benzylsulfanyl-7-(3-isopr…

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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)	6.54	16.83	-17.86	2	7	0	81	525.678	8	↓ MOL2 SDF SMILES Flexibase

54644538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-benzylsulfanyl-7-(3-isopropoxyphenyl)-5-methyl-N-(o-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a] (7R)-2-benzylsulfanyl-7-(3-isopr…

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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)	6.51	17.13	-14.28	2	7	0	81	525.678	8	↓ MOL2 SDF SMILES Flexibase

54644541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-benzylsulfanyl-7-(3-isopropoxyphenyl)-5-methyl-N-(o-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a] (7S)-2-benzylsulfanyl-7-(3-isopr…

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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)	6.51	17	-15.59	2	7	0	81	525.678	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12581
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 = 12581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12581&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": "12581"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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