ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12022035

Analogs

12022039
12022042
12022048

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3R,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-phenyl-prop-2-enamide (E)-N-[(3R,4S)-4-hydroxy-1,1-dio…

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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)	0.37	-0.06	-18.32	2	5	0	83	281.333	3	↓ MOL2 SDF SMILES Flexibase

12022039

Analogs

12022042
12022048
12022035

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3R,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-phenyl-prop-2-enamide (E)-N-[(3R,4R)-4-hydroxy-1,1-dio…

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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)	0.37	-0.35	-17.48	2	5	0	83	281.333	3	↓ MOL2 SDF SMILES Flexibase

12022042

Analogs

12022048
12022035
12022039

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-phenyl-prop-2-enamide (E)-N-[(3S,4S)-4-hydroxy-1,1-dio…

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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)	0.37	-0.34	-22.04	2	5	0	83	281.333	3	↓ MOL2 SDF SMILES Flexibase

12022048

Analogs

12022035
12022039
12022042

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3S,4R)-4-hydroxy-1,1-dioxo-thiolan-3-yl]-3-phenyl-prop-2-enamide (E)-N-[(3S,4R)-4-hydroxy-1,1-dio…

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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)	0.37	0.15	-17.79	2	5	0	83	281.333	3	↓ MOL2 SDF SMILES Flexibase

12022061

Analogs

12022064
31610399
31610402
32157811
32157814

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenyl-prop-2-enamide (E)-N-[(3R)-1,1-dioxothiolan-3-y…

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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)	1.91	-2.73	-16.28	0	4	0	54	293.388	4	↓ MOL2 SDF SMILES Flexibase

12022064

Analogs

31610399
31610402
32157811
32157814
32210282

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenyl-prop-2-enamide (E)-N-[(3S)-1,1-dioxothiolan-3-y…

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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)	1.91	-2.72	-18.05	0	4	0	54	293.388	4	↓ MOL2 SDF SMILES Flexibase

13007961

Analogs

13007963
5714273
5714276

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)prop-2-enamide (E)-N-[(3R)-1,1-dioxothiolan-3-y…

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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)	1.22	3.57	-24.08	1	7	0	109	310.331	4	↓ MOL2 SDF SMILES Flexibase

13007963

Analogs

5714273
5714276

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)prop-2-enamide (E)-N-[(3S)-1,1-dioxothiolan-3-y…

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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)	1.22	3.58	-23.05	1	7	0	109	310.331	4	↓ MOL2 SDF SMILES Flexibase

13008090

Analogs

13008091

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (E)-3-[4-chloro-3-(trifluorometh…

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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)	2.79	4.32	-19.92	1	4	0	63	367.776	4	↓ MOL2 SDF SMILES Flexibase

13008091

Analogs

13008090

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide (E)-3-[4-chloro-3-(trifluorometh…

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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)	2.79	4.33	-18.98	1	4	0	63	367.776	4	↓ MOL2 SDF SMILES Flexibase

24985878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-isopropoxy-3-methoxy-phenyl)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]prop-2-enamide (E)-3-(4-isopropoxy-3-methoxy-ph…

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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)	2.12	4.13	-24.6	1	6	0	82	367.467	6	↓ MOL2 SDF SMILES Flexibase

24985882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-isopropoxy-3-methoxy-phenyl)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]prop-2-enamide (E)-3-(4-isopropoxy-3-methoxy-ph…

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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)	2.12	4.15	-20.3	1	6	0	82	367.467	6	↓ MOL2 SDF SMILES Flexibase

60555214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-allyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide (E)-N-allyl-N-[(3R)-1,1-dioxothi…

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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	6.11	-19.02	0	5	0	64	389.395	7	↓ MOL2 SDF SMILES Flexibase

60555284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-allyl-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (E)-N-allyl-3-(4-tert-butylpheny…

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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	8.58	-15.59	0	4	0	54	361.507	6	↓ MOL2 SDF SMILES Flexibase

60555324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-allyl-3-[2-(difluoromethoxy)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (E)-N-allyl-3-[2-(difluoromethox…

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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)	2.56	5.89	-19.88	0	5	0	64	371.405	7	↓ MOL2 SDF SMILES Flexibase

60555405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-allyl-3-(2,5-dichlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (E)-N-allyl-3-(2,5-dichloropheny…

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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)	3.28	7.21	-16.03	0	4	0	54	374.289	5	↓ MOL2 SDF SMILES Flexibase

60555840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-allyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenyl-prop-2-enamide (E)-N-allyl-N-[(3S)-1,1-dioxothi…

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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)	2.18	6.23	-18.29	0	4	0	54	305.399	5	↓ MOL2 SDF SMILES Flexibase

14227338

Analogs

14227341

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-chloro-4-isobutoxy-5-methoxy-phenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-prop-2-enamide (E)-3-(3-chloro-4-isobutoxy-5-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)	3.11	6.97	-18.32	0	6	0	73	415.939	7	↓ MOL2 SDF SMILES Flexibase

14227341

Analogs

14227338

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-chloro-4-isobutoxy-5-methoxy-phenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-prop-2-enamide (E)-3-(3-chloro-4-isobutoxy-5-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)	3.11	6.94	-18.3	0	6	0	73	415.939	7	↓ MOL2 SDF SMILES Flexibase

14245366

Analogs

14245367

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-bromo-4-methyl-phenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-prop-2-enamide (E)-3-(2-bromo-4-methyl-phenyl)-…

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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)	3.42	7.63	-17.63	0	4	0	54	400.338	5	↓ MOL2 SDF SMILES Flexibase

14245367

Analogs

14245366

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-bromo-4-methyl-phenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-prop-2-enamide (E)-3-(2-bromo-4-methyl-phenyl)-…

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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)	3.42	7.62	-19.82	0	4	0	54	400.338	5	↓ MOL2 SDF SMILES Flexibase

69084578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-ethoxyphenyl)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]prop-2-enamide (E)-3-(2-ethoxyphenyl)-N-[(3R)-3…

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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)	1.94	3.68	-17.18	1	5	0	72	323.414	5	↓ MOL2 SDF SMILES Flexibase

69084582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-ethoxyphenyl)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]prop-2-enamide (E)-3-(2-ethoxyphenyl)-N-[(3S)-3…

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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)	1.94	3.64	-17.22	1	5	0	72	323.414	5	↓ MOL2 SDF SMILES Flexibase

69084595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]prop-2-enamide (E)-3-(2-bromophenyl)-N-[(3S)-3-…

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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)	2.32	3.85	-16.71	1	4	0	63	358.257	3	↓ MOL2 SDF SMILES Flexibase

69084600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-bromophenyl)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]prop-2-enamide (E)-3-(2-bromophenyl)-N-[(3R)-3-…

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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)	2.32	3.89	-16.51	1	4	0	63	358.257	3	↓ MOL2 SDF SMILES Flexibase

55098916

Analogs

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Popular Name: (E)-N-butyl-3-(5-chloro-2-methoxy-phenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (E)-N-butyl-3-(5-chloro-2-methox…

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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)	3.46	6.84	-18.15	0	5	0	64	385.913	7	↓ MOL2 SDF SMILES Flexibase

55098918

Analogs

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Popular Name: (E)-N-butyl-3-(5-chloro-2-methoxy-phenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide (E)-N-butyl-3-(5-chloro-2-methox…

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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)	3.46	6.85	-18.76	0	5	0	64	385.913	7	↓ MOL2 SDF SMILES Flexibase

65585154

Analogs

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Popular Name: (Z)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (Z)-N-[(3R)-1,1-dioxothiolan-3-y…

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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)	2.06	4.61	-17.15	1	4	0	63	347.358	4	↓ MOL2 SDF SMILES Flexibase

65585157

Analogs

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Popular Name: (Z)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (Z)-N-[(3S)-1,1-dioxothiolan-3-y…

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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)	2.06	4.62	-16.39	1	4	0	63	347.358	4	↓ MOL2 SDF SMILES Flexibase

67024984

Analogs

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Popular Name: (Z)-3-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]but-2-enamide (Z)-3-(4-fluorophenyl)-N-[(3R)-3…

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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)	1.78	4.15	-14.92	1	4	0	63	311.378	3	↓ MOL2 SDF SMILES Flexibase

67024986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]but-2-enamide (Z)-3-(4-fluorophenyl)-N-[(3S)-3…

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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)	1.78	4.1	-15.32	1	4	0	63	311.378	3	↓ MOL2 SDF SMILES Flexibase

48951263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)but-2-enamide (E)-N-[(3R)-1,1-dioxothiolan-3-y…

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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)	1.29	3.76	-16.72	1	4	0	63	297.351	3	↓ MOL2 SDF SMILES Flexibase

48951265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)but-2-enamide (Z)-N-[(3R)-1,1-dioxothiolan-3-y…

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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)	1.29	3.67	-17.09	1	4	0	63	297.351	3	↓ MOL2 SDF SMILES Flexibase

48951267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)but-2-enamide (E)-N-[(3S)-1,1-dioxothiolan-3-y…

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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)	1.29	3.76	-16.28	1	4	0	63	297.351	3	↓ MOL2 SDF SMILES Flexibase

48951269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)but-2-enamide (Z)-N-[(3S)-1,1-dioxothiolan-3-y…

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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)	1.29	3.67	-16.03	1	4	0	63	297.351	3	↓ MOL2 SDF SMILES Flexibase

49376218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)but-2-enamide (Z)-N-[(3R)-1,1-dioxothiolan-3-y…

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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)	1.33	3.68	-17.23	1	4	0	63	297.351	3	↓ MOL2 SDF SMILES Flexibase

49376220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)but-2-enamide (Z)-N-[(3S)-1,1-dioxothiolan-3-y…

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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)	1.33	3.68	-16.42	1	4	0	63	297.351	3	↓ MOL2 SDF SMILES Flexibase

41785904

Analogs

41785906
31613335
31613338

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (Z)-3-(3-cyanophenyl)-N-[(3R)-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)	1.02	3.26	-20.59	1	5	0	87	290.344	3	↓ MOL2 SDF SMILES Flexibase

41785906

Analogs

41785904
31613335
31613338

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3-cyanophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide (Z)-3-(3-cyanophenyl)-N-[(3S)-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)	1.02	3.27	-18.94	1	5	0	87	290.344	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 75887
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 = 75887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=75887&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": "75887"        

    });
</script>

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