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ZINC Item

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52396105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1,1-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3S)-3-methyl-1,1-dioxo-N-[[(2S)…

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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)	0.44	0.79	-51.83	2	4	1	60	234.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	-0.42	-11.42	1	4	0	55	233.333	3	↓ MOL2 SDF SMILES Flexibase

52396106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1,1-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3R)-3-methyl-1,1-dioxo-N-[[(2S)…

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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)	0.44	0.84	-50.66	2	4	1	60	234.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	-0.39	-12.38	1	4	0	55	233.333	3	↓ MOL2 SDF SMILES Flexibase

52396107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1,1-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3S)-3-methyl-1,1-dioxo-N-[[(2R)…

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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)	0.44	0.86	-52.76	2	4	1	60	234.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	-0.32	-11	1	4	0	55	233.333	3	↓ MOL2 SDF SMILES Flexibase

52396108

Analogs

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Popular Name: (3R)-3-methyl-1,1-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3R)-3-methyl-1,1-dioxo-N-[[(2R)…

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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)	0.44	0.86	-51.24	2	4	1	60	234.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	-0.29	-11.83	1	4	0	55	233.333	3	↓ MOL2 SDF SMILES Flexibase

52482860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[(2S,5R)-5-(aminomethyl)…

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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)	-0.97	-2.09	-49.66	3	5	1	74	263.383	4	↓ MOL2 SDF SMILES Flexibase

52482861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[(2R,5R)-5-(aminomethyl)…

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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)	-0.97	-1.73	-50.33	3	5	1	74	263.383	4	↓ MOL2 SDF SMILES Flexibase

52482920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2R,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]-1,1-dioxo-thiolan-3-amin (3R)-N-methyl-N-[[(2R,5S)-5-(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)	0.01	0.07	-46.78	2	5	1	63	277.41	5	↓ MOL2 SDF SMILES Flexibase

52482921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]-1,1-dioxo-thiolan-3-amin (3R)-N-methyl-N-[[(2R,5R)-5-(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)	0.01	0.17	-46.83	2	5	1	63	277.41	5	↓ MOL2 SDF SMILES Flexibase

52482922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2S,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]-1,1-dioxo-thiolan-3-amin (3R)-N-methyl-N-[[(2S,5S)-5-(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)	0.01	0.49	-46.67	2	5	1	63	277.41	5	↓ MOL2 SDF SMILES Flexibase

52482923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]-1,1-dioxo-thiolan-3-amin (3R)-N-methyl-N-[[(2S,5R)-5-(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)	0.01	-0.23	-45.44	2	5	1	63	277.41	5	↓ MOL2 SDF SMILES Flexibase

52482924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[(2R,5S)-5-(ethylaminome…

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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)	0.03	0.66	-44.63	2	5	1	63	291.437	6	↓ MOL2 SDF SMILES Flexibase

52482925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[(2R,5R)-5-(ethylaminome…

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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)	0.03	1.02	-46.14	2	5	1	63	291.437	6	↓ MOL2 SDF SMILES Flexibase

52482926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[(2S,5S)-5-(ethylaminome…

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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)	0.03	0.67	-44.67	2	5	1	63	291.437	6	↓ MOL2 SDF SMILES Flexibase

52482927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[(2S,5R)-5-(ethylaminome…

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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)	0.03	0.62	-44.76	2	5	1	63	291.437	6	↓ MOL2 SDF SMILES Flexibase

52482928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1,1-dioxo-N-[[(2R,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[[(2R,…

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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)	0.54	1.41	-45.49	2	5	1	63	305.464	7	↓ MOL2 SDF SMILES Flexibase

52482929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1,1-dioxo-N-[[(2R,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[[(2R,…

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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)	0.54	1.48	-45.12	2	5	1	63	305.464	7	↓ MOL2 SDF SMILES Flexibase

52482930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1,1-dioxo-N-[[(2S,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[[(2S,…

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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)	0.54	2.11	-46.81	2	5	1	63	305.464	7	↓ MOL2 SDF SMILES Flexibase

52482931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1,1-dioxo-N-[[(2S,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[[(2S,…

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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)	0.54	2.05	-47.04	2	5	1	63	305.464	7	↓ MOL2 SDF SMILES Flexibase

52482932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3 (3R)-N-[[(2R,5S)-5-[(isopropylam…

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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)	0.68	1.18	-43.71	2	5	1	63	305.464	6	↓ MOL2 SDF SMILES Flexibase

52482933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3 (3R)-N-[[(2R,5R)-5-[(isopropylam…

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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)	0.68	1.54	-44.78	2	5	1	63	305.464	6	↓ MOL2 SDF SMILES Flexibase

52482934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3 (3R)-N-[[(2S,5S)-5-[(isopropylam…

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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)	0.68	1.18	-43.7	2	5	1	63	305.464	6	↓ MOL2 SDF SMILES Flexibase

52482935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3 (3R)-N-[[(2S,5R)-5-[(isopropylam…

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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)	0.68	1.14	-43.36	2	5	1	63	305.464	6	↓ MOL2 SDF SMILES Flexibase

52482938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan- (3R)-N-[[(2R,5S)-5-[(tert-butyla…

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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)	1.19	1.88	-43.62	2	5	1	63	319.491	6	↓ MOL2 SDF SMILES Flexibase

52482939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2R,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan- (3R)-N-[[(2R,5R)-5-[(tert-butyla…

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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)	1.19	1.67	-41.88	2	5	1	63	319.491	6	↓ MOL2 SDF SMILES Flexibase

52482940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan- (3R)-N-[[(2S,5S)-5-[(tert-butyla…

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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)	1.19	2.31	-43.6	2	5	1	63	319.491	6	↓ MOL2 SDF SMILES Flexibase

52482941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(2S,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan- (3R)-N-[[(2S,5R)-5-[(tert-butyla…

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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)	1.19	1.58	-42.27	2	5	1	63	319.491	6	↓ MOL2 SDF SMILES Flexibase

52482942

Analogs

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Popular Name: (3R)-N-[[(2R,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3- (3R)-N-[[(2R,5S)-5-[(isobutylami…

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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)	0.78	2.37	-47.2	2	5	1	63	319.491	7	↓ MOL2 SDF SMILES Flexibase

52482943

Analogs

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Popular Name: (3R)-N-[[(2R,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3- (3R)-N-[[(2R,5R)-5-[(isobutylami…

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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)	0.78	2.45	-47.05	2	5	1	63	319.491	7	↓ MOL2 SDF SMILES Flexibase

52482944

Analogs

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Popular Name: (3R)-N-[[(2S,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3- (3R)-N-[[(2S,5S)-5-[(isobutylami…

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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)	0.78	2.12	-45.65	2	5	1	63	319.491	7	↓ MOL2 SDF SMILES Flexibase

52482945

Analogs

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Popular Name: (3R)-N-[[(2S,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3- (3R)-N-[[(2S,5R)-5-[(isobutylami…

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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)	0.78	2.06	-45.55	2	5	1	63	319.491	7	↓ MOL2 SDF SMILES Flexibase

62962576

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-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)	-0.89	-1.18	-57.84	3	5	1	74	263.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.89	-2.03	-10.7	2	5	0	73	262.375	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.89	0.54	-140.54	4	5	2	75	264.391	4	↓ MOL2 SDF SMILES Flexibase

62962577

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-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)	-0.89	-1.46	-61.08	3	5	1	74	263.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.89	-1.74	-9.82	2	5	0	73	262.375	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.89	0.5	-146.08	4	5	2	75	264.391	4	↓ MOL2 SDF SMILES Flexibase

62962582

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-ethyl-1,1-dioxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3S)-3-(aminomethyl)-N-ethyl-1,1…

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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)	-0.51	-1.04	-58.21	3	5	1	74	277.41	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.51	-1.35	-11.19	2	5	0	73	276.402	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.51	0.79	-138.18	4	5	2	75	278.418	5	↓ MOL2 SDF SMILES Flexibase

62962583

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-ethyl-1,1-dioxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiolan-3-amine (3S)-3-(aminomethyl)-N-ethyl-1,1…

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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)	-0.51	-0.97	-61.66	3	5	1	74	277.41	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.51	-1.3	-10.9	2	5	0	73	276.402	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.51	1.11	-145.24	4	5	2	75	278.418	5	↓ MOL2 SDF SMILES Flexibase

62962866

Analogs

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Popular Name: (3S)-1,1-dioxo-3-[[(2R)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carbonitrile (3S)-1,1-dioxo-3-[[(2R)-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)	-0.15	-0.9	-13.73	1	5	0	79	244.316	3	↓ MOL2 SDF SMILES Flexibase

62962867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-3-[[(2S)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carbonitrile (3S)-1,1-dioxo-3-[[(2S)-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)	-0.15	-0.83	-14.55	1	5	0	79	244.316	3	↓ MOL2 SDF SMILES Flexibase

62962868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-[[(2R)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carbonitrile (3R)-1,1-dioxo-3-[[(2R)-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)	-0.15	-0.95	-18.32	1	5	0	79	244.316	3	↓ MOL2 SDF SMILES Flexibase

62962869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-[[(2S)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carbonitrile (3R)-1,1-dioxo-3-[[(2S)-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)	-0.15	-0.89	-14.36	1	5	0	79	244.316	3	↓ MOL2 SDF SMILES Flexibase

62962894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-3-[[(2R)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carboxamide (3S)-1,1-dioxo-3-[[(2R)-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)	-1.21	-4.04	-15.29	3	6	0	98	262.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.21	-2.77	-55.81	4	6	1	103	263.339	4	↓ MOL2 SDF SMILES Flexibase

62962895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-3-[[(2S)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carboxamide (3S)-1,1-dioxo-3-[[(2S)-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)	-1.21	-4	-13.39	3	6	0	98	262.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.21	-2.8	-55.44	4	6	1	103	263.339	4	↓ MOL2 SDF SMILES Flexibase

62962896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-3-[[(2R)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carboxamide (3R)-1,1-dioxo-3-[[(2R)-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)	-1.21	-4	-13.33	3	6	0	98	262.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.21	-2.81	-55.53	4	6	1	103	263.339	4	↓ MOL2 SDF SMILES Flexibase

62962897

Analogs

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Popular Name: (3R)-1,1-dioxo-3-[[(2S)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carboxamide (3R)-1,1-dioxo-3-[[(2S)-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)	-1.21	-3.94	-13.18	3	6	0	98	262.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.21	-2.81	-55.72	4	6	1	103	263.339	4	↓ MOL2 SDF SMILES Flexibase

62963062

Analogs

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Popular Name: (3S)-1,1-dioxo-3-[[(2R)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carboxylic (3S)-1,1-dioxo-3-[[(2R)-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)	-2.67	0.77	-33.6	2	6	0	100	263.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.67	-0.43	-42.88	1	6	-1	96	262.307	4	↓ MOL2 SDF SMILES Flexibase

62963063

Analogs

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Popular Name: (3S)-1,1-dioxo-3-[[(2S)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carboxylic (3S)-1,1-dioxo-3-[[(2S)-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)	-2.67	0.76	-40.17	2	6	0	100	263.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.67	-0.39	-46.79	1	6	-1	96	262.307	4	↓ MOL2 SDF SMILES Flexibase

62963064

Analogs

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Popular Name: (3R)-1,1-dioxo-3-[[(2R)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carboxylic (3R)-1,1-dioxo-3-[[(2R)-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)	-2.67	0.7	-42.77	2	6	0	100	263.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.67	-0.45	-51.22	1	6	-1	96	262.307	4	↓ MOL2 SDF SMILES Flexibase

62963065

Analogs

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Popular Name: (3R)-1,1-dioxo-3-[[(2S)-tetrahydrofuran-2-yl]methylamino]thiolane-3-carboxylic (3R)-1,1-dioxo-3-[[(2S)-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)	-2.67	0.73	-44.55	2	6	0	100	263.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.67	-0.38	-51.74	1	6	-1	96	262.307	4	↓ MOL2 SDF SMILES Flexibase

62963066

Analogs

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Popular Name: methyl methyl

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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)	-0.08	-0.25	-15.76	1	6	0	82	277.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	0.94	-52.92	2	6	1	86	278.35	5	↓ MOL2 SDF SMILES Flexibase

62963067

Analogs

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Popular Name: methyl methyl

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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)	-0.08	-0.26	-13.93	1	6	0	82	277.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	1.01	-50.41	2	6	1	86	278.35	5	↓ MOL2 SDF SMILES Flexibase

62963068

Analogs

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Popular Name: methyl methyl

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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)	-0.08	-0.17	-14.31	1	6	0	82	277.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	1	-55.36	2	6	1	86	278.35	5	↓ MOL2 SDF SMILES Flexibase

62963069

Analogs

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Popular Name: methyl methyl

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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)	-0.08	-0.2	-12.78	1	6	0	82	277.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	0.97	-50.93	2	6	1	86	278.35	5	↓ MOL2 SDF SMILES Flexibase

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