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ZINC Item

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23027365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-1-methylsulfonyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-1…

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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)	-0.88	-1.62	-26.7	1	7	0	101	324.424	3	↓ MOL2 SDF SMILES Flexibase

23027368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-1-methylsulfonyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-1…

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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)	-0.88	-1.62	-25.4	1	7	0	101	324.424	3	↓ MOL2 SDF SMILES Flexibase

62839556

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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)	-0.28	-0.03	-53.39	3	5	1	80	261.367	2	↓ MOL2 SDF SMILES Flexibase

62839557

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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)	-0.28	-0.02	-51.27	3	5	1	80	261.367	2	↓ MOL2 SDF SMILES Flexibase

62839947

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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)	-0.36	1	-50.62	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase

62839948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N,4-dimethyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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)	-0.36	1	-56.42	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase

62840046

Analogs

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Popular Name: 4-methyl-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]piperidine-4-carboxamide 4-methyl-N-[(3R)-3-methyl-1,1-di…

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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)	0.17	0.46	-48.65	3	5	1	80	275.394	2	↓ MOL2 SDF SMILES Flexibase

62840047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]piperidine-4-carboxamide 4-methyl-N-[(3S)-3-methyl-1,1-di…

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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)	0.17	0.43	-50.55	3	5	1	80	275.394	2	↓ MOL2 SDF SMILES Flexibase

62840519

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-4-methyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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)	-0.38	1.39	-50.07	2	6	1	80	319.447	5	↓ MOL2 SDF SMILES Flexibase

62840520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-4-methyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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)	-0.38	1.2	-56.41	2	6	1	80	319.447	5	↓ MOL2 SDF SMILES Flexibase

62840541

Analogs

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Popular Name: N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-piperidine-4-carboxamide N-butyl-N-[(3R)-1,1-dioxothiolan…

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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)	1.07	3.32	-51.1	2	5	1	71	317.475	5	↓ MOL2 SDF SMILES Flexibase

62840542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-piperidine-4-carboxamide N-butyl-N-[(3S)-1,1-dioxothiolan…

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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)	1.07	3.32	-57.2	2	5	1	71	317.475	5	↓ MOL2 SDF SMILES Flexibase

62840625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-hydroxyethyl)-4-methyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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)	-1.00	-0.38	-50.99	3	6	1	91	305.42	4	↓ MOL2 SDF SMILES Flexibase

62840626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-hydroxyethyl)-4-methyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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)	-1.00	-0.39	-56.14	3	6	1	91	305.42	4	↓ MOL2 SDF SMILES Flexibase

62840829

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-prop-2-ynyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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)	-0.20	2.35	-52.87	2	5	1	71	299.416	3	↓ MOL2 SDF SMILES Flexibase

62840830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-prop-2-ynyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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)	-0.20	2.31	-53.29	2	5	1	71	299.416	3	↓ MOL2 SDF SMILES Flexibase

62841028

Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methylpiperidine-4-carbonyl)amino]acetic 2-[[(3R)-1,1-dioxothiolan-3-yl]-…

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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)	-2.03	2.07	-78.62	2	7	0	111	318.395	4	↓ MOL2 SDF SMILES Flexibase

62841029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolan-3-yl]-(4-methylpiperidine-4-carbonyl)amino]acetic 2-[[(3S)-1,1-dioxothiolan-3-yl]-…

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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)	-2.03	2.09	-92.07	2	7	0	111	318.395	4	↓ MOL2 SDF SMILES Flexibase

62847689

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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)	0.05	0.46	-55.44	3	5	1	80	275.394	3	↓ MOL2 SDF SMILES Flexibase

62847690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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)	0.05	0.47	-52.7	3	5	1	80	275.394	3	↓ MOL2 SDF SMILES Flexibase

62847691

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-propyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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)	0.61	1.2	-55.77	3	5	1	80	289.421	4	↓ MOL2 SDF SMILES Flexibase

62847692

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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)	0.61	1.23	-53.09	3	5	1	80	289.421	4	↓ MOL2 SDF SMILES Flexibase

62848524

Analogs

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Popular Name: N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4-propyl-piperidine-4-carboxamide N-[(3R)-3-methyl-1,1-dioxo-thiol…

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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)	1.06	1.69	-50.16	3	5	1	80	303.448	4	↓ MOL2 SDF SMILES Flexibase

62848525

Analogs

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Popular Name: N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4-propyl-piperidine-4-carboxamide N-[(3S)-3-methyl-1,1-dioxo-thiol…

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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)	1.06	1.61	-53.38	3	5	1	80	303.448	4	↓ MOL2 SDF SMILES Flexibase

62848967

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-diethyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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)	0.34	2.18	-51.5	2	5	1	71	303.448	4	↓ MOL2 SDF SMILES Flexibase

62848968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N,4-diethyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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)	0.34	2.2	-53.5	2	5	1	71	303.448	4	↓ MOL2 SDF SMILES Flexibase

62848969

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-propyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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)	0.90	2.81	-51.58	2	5	1	71	317.475	5	↓ MOL2 SDF SMILES Flexibase

62848970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-4-propyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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)	0.90	2.85	-53.68	2	5	1	71	317.475	5	↓ MOL2 SDF SMILES Flexibase

62849043

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethyl-N-(2-hydroxyethyl)piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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)	-0.66	-0.64	-53.25	3	6	1	91	319.447	5	↓ MOL2 SDF SMILES Flexibase

62849044

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethyl-N-(2-hydroxyethyl)piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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)	-0.66	-0.6	-58.16	3	6	1	91	319.447	5	↓ MOL2 SDF SMILES Flexibase

62849278

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethyl-N-prop-2-ynyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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)	0.13	2.73	-52.76	2	5	1	71	313.443	4	↓ MOL2 SDF SMILES Flexibase

62849279

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethyl-N-prop-2-ynyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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)	0.13	2.74	-55.76	2	5	1	71	313.443	4	↓ MOL2 SDF SMILES Flexibase

48963128

Analogs

37014319

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-1-prop-2-ynyl-piperidine-4-carboxamide N-[(3S)-3-methyl-1,1-dioxo-thiol…

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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)	0.35	1.16	-16.47	1	5	0	66	298.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	3.43	-53.01	2	5	1	68	299.416	3	↓ MOL2 SDF SMILES Flexibase

48963130

Analogs

37014319

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-1-prop-2-ynyl-piperidine-4-carboxamide N-[(3R)-3-methyl-1,1-dioxo-thiol…

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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)	0.35	1.2	-15.96	1	5	0	66	298.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	3.46	-50.92	2	5	1	68	299.416	3	↓ MOL2 SDF SMILES Flexibase

49067138

Analogs

43482704

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methylallyl)piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-1…

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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)	0.93	3.63	-52.95	2	5	1	68	301.432	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	1.39	-16.29	1	5	0	66	300.424	4	↓ MOL2 SDF SMILES Flexibase

49067140

Analogs

43482704

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylallyl)piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-1…

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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)	0.93	3.63	-51.89	2	5	1	68	301.432	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	1.43	-15.48	1	5	0	66	300.424	4	↓ MOL2 SDF SMILES Flexibase

49376222

Analogs

37825672
37825673

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-1-prop-2-ynyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-1…

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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)	-0.10	0.71	-18.38	1	5	0	66	284.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	2.99	-55.57	2	5	1	68	285.389	3	↓ MOL2 SDF SMILES Flexibase

49376224

Analogs

37825672
37825673

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-1-prop-2-ynyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-1…

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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)	-0.10	0.72	-17.57	1	5	0	66	284.381	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	2.99	-54.08	2	5	1	68	285.389	3	↓ MOL2 SDF SMILES Flexibase

37825672

Analogs

48417318
48417323
49376222
49376224
37507146

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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)	-0.45	2.35	-61.51	2	5	1	71	285.389	3	↓ MOL2 SDF SMILES Flexibase

37825673

Analogs

48417318
48417323
49376222
49376224
37507146

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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)	-0.45	2.36	-61.71	2	5	1	71	285.389	3	↓ MOL2 SDF SMILES Flexibase

42006714

Analogs

42006717

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-1-propanoyl-piperidine-4-carboxamide N-[(3R)-1,1-dioxothiolan-3-yl]-1…

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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)	-0.06	1.57	-21.81	1	6	0	84	302.396	3	↓ MOL2 SDF SMILES Flexibase

42006717

Analogs

42006714

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-1-propanoyl-piperidine-4-carboxamide N-[(3S)-1,1-dioxothiolan-3-yl]-1…

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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)	-0.06	1.57	-21.44	1	6	0	84	302.396	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 134190
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 = 134190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=134190&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": "134190"        

    });
</script>

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