ZINC 12

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ZINC Item

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35368419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,5-dimethylphenyl)-(5,6,7,8-te…

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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)	5.80	11.46	-6.86	0	1	0	17	284.424	2	↓ MOL2 SDF SMILES Flexibase

35368475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,5-difluorophenyl)-(5,6,7,8-te…

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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)	5.23	9.92	-7.77	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trimethylphenyl)methanone 5,6,7,8-tetrahydro-4H-cyclohepta…

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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	12.06	-6.96	0	1	0	17	298.451	2	↓ MOL2 SDF SMILES Flexibase

35368551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-fluorophenyl)-(5,6,7,8-tetrah…

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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)	5.14	9.83	-5.56	0	1	0	17	274.36	2	↓ MOL2 SDF SMILES Flexibase

35368563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,4-difluorophenyl)-(5,6,7,8-te…

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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)	5.23	9.92	-7.93	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (2,4-dimethylphenyl)-(5,6,7,8-te…

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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)	5.80	11.46	-6.68	0	1	0	17	284.424	2	↓ MOL2 SDF SMILES Flexibase

35368687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-propylphenyl)-(5,6,7,8-tetrah…

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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)	6.28	11.99	-6.64	0	1	0	17	298.451	4	↓ MOL2 SDF SMILES Flexibase

35368754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-iodophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-iodophenyl)-(5,6,7,8-tetrahyd…

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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)	6.06	10.87	-5.08	0	1	0	17	382.266	2	↓ MOL2 SDF SMILES Flexibase

35368768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3,4-difluorophenyl)-(5,6,7,8-te…

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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)	5.23	9.89	-4.92	0	1	0	17	292.35	2	↓ MOL2 SDF SMILES Flexibase

35368782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone phenyl(5,6,7,8-tetrahydro-4H-cyc…

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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)	4.97	9.76	-7.35	0	1	0	17	256.37	2	↓ MOL2 SDF SMILES Flexibase

35368790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-chlorophenyl)-(5,6,7,8-tetrah…

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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)	5.65	10.28	-5.36	0	1	0	17	290.815	2	↓ MOL2 SDF SMILES Flexibase

35368801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-bromophenyl)-(5,6,7,8-tetrahy…

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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)	5.78	10.39	-5.23	0	1	0	17	335.266	2	↓ MOL2 SDF SMILES Flexibase

35368812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-ethylphenyl)-(5,6,7,8-tetrahy…

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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)	5.89	11.21	-6.73	0	1	0	17	284.424	3	↓ MOL2 SDF SMILES Flexibase

35368826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-ethoxyphenyl)-(5,6,7,8-tetrah…

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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)	5.41	10.1	-6.78	0	2	0	26	300.423	4	↓ MOL2 SDF SMILES Flexibase

35368839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (4-methoxyphenyl)-(5,6,7,8-tetra…

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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)	5.03	9.16	-7.06	0	2	0	26	286.396	3	↓ MOL2 SDF SMILES Flexibase

35368876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trifluorophenyl)methanone 5,6,7,8-tetrahydro-4H-cyclohepta…

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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)	5.32	10.4	-6.58	0	1	0	17	310.34	2	↓ MOL2 SDF SMILES Flexibase

35368982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone p-tolyl(5,6,7,8-tetrahydro-4H-cy…

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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)	5.42	10.44	-7.11	0	1	0	17	270.397	2	↓ MOL2 SDF SMILES Flexibase

35369244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-fluoro-2-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-fluoro-2-methoxy-phenyl)-(5,6…

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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)	5.12	10.43	-8.76	0	2	0	26	304.386	3	↓ MOL2 SDF SMILES Flexibase

35369292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-iodo-2-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-iodo-2-methoxy-phenyl)-(5,6,7…

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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)	6.04	11.45	-8.31	0	2	0	26	412.292	3	↓ MOL2 SDF SMILES Flexibase

35369315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chloro-4-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3-chloro-4-methoxy-phenyl)-(5,6…

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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)	5.64	9.71	-6.53	0	2	0	26	320.841	3	↓ MOL2 SDF SMILES Flexibase

35369337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromo-4-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3-bromo-4-methoxy-phenyl)-(5,6,…

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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)	5.77	9.82	-6.49	0	2	0	26	365.292	3	↓ MOL2 SDF SMILES Flexibase

35369353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-methoxy-phenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (5-bromo-2-methoxy-phenyl)-(5,6,…

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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)	5.77	10.97	-8.47	0	2	0	26	365.292	3	↓ MOL2 SDF SMILES Flexibase

35369377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3,4-dimethylphenyl)-(5,6,7,8-te…

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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)	5.80	10.99	-7.38	0	1	0	17	284.424	2	↓ MOL2 SDF SMILES Flexibase

35369791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dichlorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (3,4-dichlorophenyl)-(5,6,7,8-te…

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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)	6.26	10.73	-4.32	0	1	0	17	325.26	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16095
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 = 16095 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16095&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', {
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    });
</script>

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