ZINC 12

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ZINC Item

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60582246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(2-fluorophenyl)ethyl]sulfonyl-N-methyl-N-(4-methylcyclohexyl)acetamide 2-[(1R)-1-(2-fluorophenyl)ethyl]…

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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)	2.82	8.06	-22.02	0	4	0	54	355.475	5	↓ MOL2 SDF SMILES Flexibase

52437800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-3-[[2-[(4-methylcyclohexyl)amino]-2-oxo-ethyl]sulfonylmethyl]benzamide N,N-dimethyl-3-[[2-[(4-methylcyc…

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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)	1.03	5.83	-32.65	1	6	0	84	380.51	6	↓ MOL2 SDF SMILES Flexibase

68888371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S)-1-(4-chlorophenyl)ethyl]sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]propanamide (2R)-2-[(1S)-1-(4-chlorophenyl)e…

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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)	3.96	8.51	-15.26	1	4	0	63	371.93	5	↓ MOL2 SDF SMILES Flexibase

68888372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S)-1-(4-chlorophenyl)ethyl]sulfonyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide (2R)-2-[(1S)-1-(4-chlorophenyl)e…

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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)	3.96	8.11	-15.68	1	4	0	63	371.93	5	↓ MOL2 SDF SMILES Flexibase

68888373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S)-1-(4-chlorophenyl)ethyl]sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]propanamide (2R)-2-[(1S)-1-(4-chlorophenyl)e…

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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)	3.96	8.11	-15.68	1	4	0	63	371.93	5	↓ MOL2 SDF SMILES Flexibase

68888374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S)-1-(4-chlorophenyl)ethyl]sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide (2R)-2-[(1S)-1-(4-chlorophenyl)e…

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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)	3.96	8.51	-15.04	1	4	0	63	371.93	5	↓ MOL2 SDF SMILES Flexibase

68888377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S)-1-(4-chlorophenyl)ethyl]sulfonyl-N-(4-methylcyclohexyl)propanamide (2R)-2-[(1S)-1-(4-chlorophenyl)e…

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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)	3.50	8.27	-15.02	1	4	0	63	371.93	5	↓ MOL2 SDF SMILES Flexibase

68888378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1S)-1-(4-chlorophenyl)ethyl]sulfonyl-N-(4-methylcyclohexyl)propanamide (2S)-2-[(1S)-1-(4-chlorophenyl)e…

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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)	3.50	7.85	-22.7	1	4	0	63	371.93	5	↓ MOL2 SDF SMILES Flexibase

68888379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1R)-1-(4-chlorophenyl)ethyl]sulfonyl-N-(4-methylcyclohexyl)propanamide (2S)-2-[(1R)-1-(4-chlorophenyl)e…

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)	3.50	7.33	-20.45	1	4	0	63	371.93	5	↓ MOL2 SDF SMILES Flexibase

68888494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(4-chlorophenyl)ethyl]sulfonyl-N-cyclohexyl-N-ethyl-acetamide 2-[(1S)-1-(4-chlorophenyl)ethyl]…

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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)	3.98	8.86	-23.38	0	4	0	54	371.93	6	↓ MOL2 SDF SMILES Flexibase

69511943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[(2,5-dimethylphenyl)methylsulfonyl]-N-ethyl-acetamide N-cyclohexyl-2-[(2,5-dimethylphe…

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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)	3.77	9.07	-23.07	0	4	0	54	351.512	6	↓ MOL2 SDF SMILES Flexibase

65352676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-2-[[3-(difluoromethoxy)phenyl]methylsulfonyl]-N-methyl-propanamide (2R)-N-cyclohexyl-2-[[3-(difluor…

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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)	3.52	7.26	-27.41	0	5	0	64	389.464	7	↓ MOL2 SDF SMILES Flexibase

69804952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dimethylphenyl)methylsulfonyl]-N-(4-methylcyclohexyl)acetamide 2-[(3,5-dimethylphenyl)methylsul…

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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)	2.92	7.31	-23.65	1	4	0	63	337.485	5	↓ MOL2 SDF SMILES Flexibase

69805129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-[(3,5-dimethylphenyl)methylsulfonyl]-N-ethyl-acetamide N-cyclohexyl-2-[(3,5-dimethylphe…

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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)	3.77	9.09	-23.75	0	4	0	54	351.512	6	↓ MOL2 SDF SMILES Flexibase

69805505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-4-fluoro-phenyl)methylsulfonyl]-N-cyclohexyl-N-ethyl-acetamide 2-[(2-chloro-4-fluoro-phenyl)met…

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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)	3.71	8.29	-22.15	0	4	0	54	375.893	6	↓ MOL2 SDF SMILES Flexibase

69806170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chlorophenyl)methylsulfonyl]-N-cyclohexyl-N-ethyl-acetamide 2-[(2-chlorophenyl)methylsulfony…

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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)	3.57	8.22	-22.08	0	4	0	54	357.903	6	↓ MOL2 SDF SMILES Flexibase

69806349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-N-ethyl-2-[(2-methoxy-5-methyl-phenyl)methylsulfonyl]acetamide N-cyclohexyl-N-ethyl-2-[(2-metho…

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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	7.8	-23.81	0	5	0	64	367.511	7	↓ MOL2 SDF SMILES Flexibase

69806493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-chloro-2-methoxy-phenyl)methylsulfonyl]-N-cyclohexyl-N-ethyl-acetamide 2-[(5-chloro-2-methoxy-phenyl)me…

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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)	3.60	7.64	-23.58	0	5	0	64	387.929	7	↓ MOL2 SDF SMILES Flexibase

67225816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propanamide (2S)-N-cyclohexyl-2-[(2,4,6-trim…

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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)	3.88	7.59	-22.67	1	4	0	63	351.512	5	↓ MOL2 SDF SMILES Flexibase

67225817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propanamide (2R)-N-cyclohexyl-2-[(2,4,6-trim…

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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)	3.88	7.8	-22.39	1	4	0	63	351.512	5	↓ MOL2 SDF SMILES Flexibase

67225968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclohexyl-N-methyl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propanamide (2S)-N-cyclohexyl-N-methyl-2-[(2…

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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)	4.13	9.29	-23.64	0	4	0	54	365.539	5	↓ MOL2 SDF SMILES Flexibase

67225969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclohexyl-N-methyl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propanamide (2R)-N-cyclohexyl-N-methyl-2-[(2…

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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)	4.13	9.5	-23.18	0	4	0	54	365.539	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 207124
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 = 207124 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=207124&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": "207124"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results