ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5778372

Analogs

3521223

Draw Identity 99% 90% 80% 70%

Popular Name: [(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-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)	1.80	-1.76	-20.13	0	6	0	80	339.413	5	↓ MOL2 SDF SMILES Flexibase

5779486

Analogs

5779488
3531013

Draw Identity 99% 90% 80% 70%

Popular Name: [butyl-(1,1-dioxothiolan-3-yl)-carbamoyl]methyl [butyl-(1,1-dioxothiolan-3-yl)-c…

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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)	2.39	-1.33	-20.74	0	9	0	126	412.464	9	↓ MOL2 SDF SMILES Flexibase

5779488

Analogs

5779486
3531013

Draw Identity 99% 90% 80% 70%

Popular Name: [butyl-(1,1-dioxothiolan-3-yl)-carbamoyl]methyl [butyl-(1,1-dioxothiolan-3-yl)-c…

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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)	2.39	-1.19	-21.95	0	9	0	126	412.464	9	↓ MOL2 SDF SMILES Flexibase

5780703

Analogs

3424706
3530892

Draw Identity 99% 90% 80% 70%

Popular Name: [(1,1-dioxothiolan-3-yl)-methyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-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)	1.47	-1.87	-19.73	0	6	0	80	339.413	5	↓ MOL2 SDF SMILES Flexibase

18966285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-isobutyl-amino]-2-oxo-ethyl] [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)	2.66	7.71	-18.37	0	6	0	81	450.326	7	↓ MOL2 SDF SMILES Flexibase

18966286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-isobutyl-amino]-2-oxo-ethyl] [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)	2.66	7.66	-19.49	0	6	0	81	450.326	7	↓ MOL2 SDF SMILES Flexibase

12016300

Analogs

12016302

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-isobutyl-amino]-2-oxo-ethyl] [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)	2.80	-1.96	-21.85	0	9	0	127	477.333	8	↓ MOL2 SDF SMILES Flexibase

12016302

Analogs

12016300

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-isobutyl-amino]-2-oxo-ethyl] [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)	2.80	-1.96	-21.69	0	9	0	127	477.333	8	↓ MOL2 SDF SMILES Flexibase

20893742

Analogs

20893745
28846003
28846005

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-2-oxo-ethyl] [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)	1.35	4.86	-18.36	1	7	0	93	354.428	7	↓ MOL2 SDF SMILES Flexibase

20893745

Analogs

28846003
28846005
20893742

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-2-oxo-ethyl] [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)	1.35	4.89	-20.39	1	7	0	93	354.428	7	↓ MOL2 SDF SMILES Flexibase

20896612

Analogs

20896615
3531457

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [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)	2.44	6.87	-20.74	0	8	0	99	478.361	9	↓ MOL2 SDF SMILES Flexibase

20896615

Analogs

3531457
20896612

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [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)	2.44	6.88	-20.68	0	8	0	99	478.361	9	↓ MOL2 SDF SMILES Flexibase

23044746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]-2-oxo-ethyl] [2-[[(3R)-3-methyl-1,1-dioxo-thi…

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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)	0.00	0.37	-27.65	3	8	0	133	354.384	6	↓ MOL2 SDF SMILES Flexibase

23044747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]-2-oxo-ethyl] [2-[[(3S)-3-methyl-1,1-dioxo-thi…

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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)	0.00	0.35	-26.1	3	8	0	133	354.384	6	↓ MOL2 SDF SMILES Flexibase

58557512

Analogs

12893552
12893559
12893566

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	2.09	7.07	-23.14	0	9	0	127	404.828	6	↓ MOL2 SDF SMILES Flexibase

58557514

Analogs

12893552
12893559
12893566

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	2.09	7.13	-24.01	0	9	0	127	404.828	6	↓ MOL2 SDF SMILES Flexibase

58557516

Analogs

12893552
12893559
12893566

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	2.09	7.08	-22.3	0	9	0	127	404.828	6	↓ MOL2 SDF SMILES Flexibase

58557518

Analogs

12893552
12893559
12893566

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	2.09	7.15	-24.42	0	9	0	127	404.828	6	↓ MOL2 SDF SMILES Flexibase

14236688

Analogs

14236691
14236694
14236697

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.65	7.01	-21.71	0	9	0	127	384.41	7	↓ MOL2 SDF SMILES Flexibase

14236691

Analogs

14236694
14236697
14236688

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.65	7.02	-22.86	0	9	0	127	384.41	7	↓ MOL2 SDF SMILES Flexibase

14236694

Analogs

14236697
14236688
14236691

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.65	7	-21.44	0	9	0	127	384.41	7	↓ MOL2 SDF SMILES Flexibase

14236697

Analogs

14236688
14236691
14236694

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(3S)-1,1-dioxothiolan-…

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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)	1.65	7.01	-23.1	0	9	0	127	384.41	7	↓ MOL2 SDF SMILES Flexibase

14236968

Analogs

14236971
14236974
14236977

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.10	3.68	-19.21	2	7	0	107	358.391	5	↓ MOL2 SDF SMILES Flexibase

14236971

Analogs

14236974
14236977
14236968

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.10	3.64	-19.6	2	7	0	107	358.391	5	↓ MOL2 SDF SMILES Flexibase

14236974

Analogs

14236977
14236968
14236971

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.10	3.7	-18.21	2	7	0	107	358.391	5	↓ MOL2 SDF SMILES Flexibase

14236977

Analogs

14236968
14236971

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.10	3.66	-19.26	2	7	0	107	358.391	5	↓ MOL2 SDF SMILES Flexibase

14236980

Analogs

14236983
14236986
14236989

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.66	7.09	-23.78	0	10	0	136	414.436	8	↓ MOL2 SDF SMILES Flexibase

14236983

Analogs

14236986
14236989
14236980

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.66	7.21	-24.93	0	10	0	136	414.436	8	↓ MOL2 SDF SMILES Flexibase

14236986

Analogs

14236989
14236980
14236983

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.66	7.08	-23.43	0	10	0	136	414.436	8	↓ MOL2 SDF SMILES Flexibase

14236989

Analogs

14236980
14236983
14236986

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.66	7.09	-24.99	0	10	0	136	414.436	8	↓ MOL2 SDF SMILES Flexibase

14241520

Analogs

14241521
14241522
14241523

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	0.76	2.51	-24.44	1	9	0	127	432.52	8	↓ MOL2 SDF SMILES Flexibase

14241521

Analogs

14241522
14241523
14241520

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	0.76	2.51	-26.25	1	9	0	127	432.52	8	↓ MOL2 SDF SMILES Flexibase

14241522

Analogs

14241523
14241520
14241521

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	0.76	2.57	-26.21	1	9	0	127	432.52	8	↓ MOL2 SDF SMILES Flexibase

14241523

Analogs

14241520
14241521
14241522

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	0.76	2.51	-26.39	1	9	0	127	432.52	8	↓ MOL2 SDF SMILES Flexibase

14244430

Analogs

14244431
14244432
14244433

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.24	3.64	-20.18	1	7	0	101	355.412	6	↓ MOL2 SDF SMILES Flexibase

14244431

Analogs

14244432
14244433
14244430

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.24	3.52	-21.24	1	7	0	101	355.412	6	↓ MOL2 SDF SMILES Flexibase

14244432

Analogs

14244433
14244430
14244431

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.24	3.6	-21.52	1	7	0	101	355.412	6	↓ MOL2 SDF SMILES Flexibase

14244433

Analogs

14244430
14244431
14244432

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.24	3.51	-21.39	1	7	0	101	355.412	6	↓ MOL2 SDF SMILES Flexibase

14246400

Analogs

14246401
14246402
14246403

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	0.35	5.92	-36.36	1	9	0	134	421.475	8	↓ MOL2 SDF SMILES Flexibase

14246401

Analogs

14246402
14246403
14246400

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	0.35	5.72	-35.25	1	9	0	134	421.475	8	↓ MOL2 SDF SMILES Flexibase

14246402

Analogs

14246403
14246400
14246401

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	0.35	5.74	-35.2	1	9	0	134	421.475	8	↓ MOL2 SDF SMILES Flexibase

14246403

Analogs

14246400
14246401
14246402

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	0.35	5.75	-37.01	1	9	0	134	421.475	8	↓ MOL2 SDF SMILES Flexibase

14248536

Analogs

14248539
14248541
14248544

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.97	3.15	-17.34	3	7	0	116	395.264	5	↓ MOL2 SDF SMILES Flexibase

14248539

Analogs

14248541
14248544
14248536

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.97	3.17	-16.69	3	7	0	116	395.264	5	↓ MOL2 SDF SMILES Flexibase

14248541

Analogs

14248544
14248536
14248539

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	1.97	3.15	-16.68	3	7	0	116	395.264	5	↓ MOL2 SDF SMILES Flexibase

14248544

Analogs

14248536
14248539

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	1.97	3.21	-16.68	3	7	0	116	395.264	5	↓ MOL2 SDF SMILES Flexibase

14253841

Analogs

14253844
14253848
14253850
18406220

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	2.22	4.68	-18.4	2	7	0	107	409.291	5	↓ MOL2 SDF SMILES Flexibase

14253844

Analogs

14253848
14253850
18406220
14253841

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	2.22	4.67	-18.58	2	7	0	107	409.291	5	↓ MOL2 SDF SMILES Flexibase

14253848

Analogs

14253850
18406220
14253841
14253844

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(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)	2.22	4.7	-17.29	2	7	0	107	409.291	5	↓ MOL2 SDF SMILES Flexibase

14253850

Analogs

18406220
14253841
14253844
14253848

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(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)	2.22	4.65	-18.01	2	7	0	107	409.291	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2259
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 = 2259 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=2259&filter.purchasability=annotated

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<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": "2259"        

    });
</script>

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