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ZINC Item

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9421857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-2-methoxy-acetami N-[8-(3-butoxyphenyl)-3,3-dioxo-…

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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)	2.35	5.3	-19.42	0	7	0	85	412.533	7	↓ MOL2 SDF SMILES Flexibase

9421910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-4-oxo-buta 4-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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)	2.15	5.89	-64.29	0	8	-1	116	439.535	8	↓ MOL2 SDF SMILES Flexibase

9421911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-4-oxo-buta 4-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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)	2.15	-5.89	-60.55	0	8	-1	116	439.535	8	↓ MOL2 SDF SMILES Flexibase

9421912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-4-oxo-buta 4-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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)	2.15	-5.59	-65.57	0	8	-1	116	439.535	8	↓ MOL2 SDF SMILES Flexibase

9421913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-4-oxo-buta 4-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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)	2.15	-5.68	-64.25	0	8	-1	116	439.535	8	↓ MOL2 SDF SMILES Flexibase

9422235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-5-oxo-pent 5-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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	-5.59	-66.56	0	8	-1	116	453.562	9	↓ MOL2 SDF SMILES Flexibase

9422236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-5-oxo-pent 5-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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	-5.8	-64.39	0	8	-1	116	453.562	9	↓ MOL2 SDF SMILES Flexibase

9422237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-5-oxo-pent 5-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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	-5.47	-67.41	0	8	-1	116	453.562	9	↓ MOL2 SDF SMILES Flexibase

9422238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-5-oxo-pent 5-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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	-5.57	-66.61	0	8	-1	116	453.562	9	↓ MOL2 SDF SMILES Flexibase

36638526

Analogs

5246960
5246961

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2R)-N-[(3aR,6aR)-3-(2-chloro…

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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)	3.15	4.94	-24.33	0	5	0	67	386.926	3	↓ MOL2 SDF SMILES Flexibase

36638528

Analogs

5246960
5246961

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2S)-N-[(3aR,6aR)-3-(2-chloro…

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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)	3.15	5.1	-17.38	0	5	0	67	386.926	3	↓ MOL2 SDF SMILES Flexibase

36638536

Analogs

5269114

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2R)-N-[(3aR,6aR)-3-(4-fluoro…

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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)	2.68	4.76	-20.27	0	5	0	67	370.471	3	↓ MOL2 SDF SMILES Flexibase

36638538

Analogs

5269114

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2S)-N-[(3aR,6aR)-3-(4-fluoro…

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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)	2.68	4.64	-19.22	0	5	0	67	370.471	3	↓ MOL2 SDF SMILES Flexibase

36638540

Analogs

36638542
5270123
5270129

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2R)-N-[(3aR,6aR)-3-(3-chloro…

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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)	3.17	5.08	-19.49	0	5	0	67	386.926	3	↓ MOL2 SDF SMILES Flexibase

36638542

Analogs

36638540
5270123
5270129

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2S)-N-[(3aR,6aR)-3-(3-chloro…

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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)	3.17	4.75	-17.7	0	5	0	67	386.926	3	↓ MOL2 SDF SMILES Flexibase

36638553

Analogs

5205824
5205826

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(4-isopropylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylid (NE,2R)-N-[(3aR,6aR)-3-(4-isopro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	6.39	-17.72	0	5	0	67	394.562	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	7.79	-41.3	1	5	1	68	395.57	4	↓ MOL2 SDF SMILES Flexibase

36638555

Analogs

5205824
5205826

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(4-isopropylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylid (NE,2S)-N-[(3aR,6aR)-3-(4-isopro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	6.1	-18.8	0	5	0	67	394.562	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	7.72	-42.35	1	5	1	68	395.57	4	↓ MOL2 SDF SMILES Flexibase

36638566

Analogs

32634257
32634258
32634259

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(5-chloro-2-methyl-phenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol (NE,2R)-N-[(3aR,6aR)-3-(5-chloro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	5.69	-16.6	0	5	0	67	400.953	3	↓ MOL2 SDF SMILES Flexibase

36638568

Analogs

32634257
32634258
32634259

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(5-chloro-2-methyl-phenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol (NE,2S)-N-[(3aR,6aR)-3-(5-chloro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	5.59	-17.08	0	5	0	67	400.953	3	↓ MOL2 SDF SMILES Flexibase

36638570

Analogs

5246960
5246961

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2R)-N-[(3aR,6aR)-3-(2,6-dich…

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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)	3.78	5.68	-20.95	0	5	0	67	421.371	3	↓ MOL2 SDF SMILES Flexibase

36638572

Analogs

5246960
5246961

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2S)-N-[(3aR,6aR)-3-(2,6-dich…

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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)	3.78	5.85	-16.6	0	5	0	67	421.371	3	↓ MOL2 SDF SMILES Flexibase

36638578

Analogs

5246747
5246748

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl (NE,2R)-N-[(3aR,6aR)-3-(2,5-dime…

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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	4.2	-21.91	0	7	0	85	412.533	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	4.78	-38.89	1	7	1	87	413.541	5	↓ MOL2 SDF SMILES Flexibase

36638580

Analogs

5246747
5246748

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl (NE,2S)-N-[(3aR,6aR)-3-(2,5-dime…

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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	3.45	-19.7	0	7	0	85	412.533	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	4.38	-39.03	1	7	1	87	413.541	5	↓ MOL2 SDF SMILES Flexibase

36638595

Analogs

11907287
20445154
20445159

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-5,5-dioxo-3-(p-tolyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-met (NE,2R)-N-[(3aR,6aR)-5,5-dioxo-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)	2.97	5.19	-18.16	0	5	0	67	366.508	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	6.54	-41.37	1	5	1	68	367.516	3	↓ MOL2 SDF SMILES Flexibase

36638597

Analogs

11907287
20445154
20445159

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-5,5-dioxo-3-(p-tolyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-met (NE,2S)-N-[(3aR,6aR)-5,5-dioxo-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)	2.97	4.99	-19.09	0	5	0	67	366.508	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	6.47	-42.44	1	5	1	68	367.516	3	↓ MOL2 SDF SMILES Flexibase

36638599

Analogs

5269302
5269306

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2R)-N-[(3aR,6aR)-3-(2-fluoro…

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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)	2.63	4.4	-28.63	0	5	0	67	370.471	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	6.03	-42.49	1	5	1	68	371.479	3	↓ MOL2 SDF SMILES Flexibase

36638601

Analogs

5269302
5269306

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2S)-N-[(3aR,6aR)-3-(2-fluoro…

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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)	2.63	4.66	-19.27	0	5	0	67	370.471	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	6.02	-42.16	1	5	1	68	371.479	3	↓ MOL2 SDF SMILES Flexibase

36638611

Analogs

5306416
5306423

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yliden (NE,2R)-N-[(3aR,6aR)-3-(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)	2.53	4.82	-23.26	0	6	0	76	382.507	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	5.59	-37.86	1	6	1	78	383.515	4	↓ MOL2 SDF SMILES Flexibase

36638613

Analogs

5306416
5306423

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yliden (NE,2S)-N-[(3aR,6aR)-3-(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)	2.53	4.18	-18.07	0	6	0	76	382.507	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	5.47	-38.06	1	6	1	78	383.515	4	↓ MOL2 SDF SMILES Flexibase

36638615

Analogs

5202904
5202917

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(5-chloro-2-methoxy-phenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazo (NE,2R)-N-[(3aR,6aR)-3-(5-chloro…

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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)	3.18	5.31	-20.73	0	6	0	76	416.952	4	↓ MOL2 SDF SMILES Flexibase

36638617

Analogs

5202904
5202917

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(5-chloro-2-methoxy-phenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazo (NE,2S)-N-[(3aR,6aR)-3-(5-chloro…

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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)	3.18	4.68	-18.13	0	6	0	76	416.952	4	↓ MOL2 SDF SMILES Flexibase

36638619

Analogs

8995186
8995188

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene] (NE,2R)-N-[(3aR,6aR)-3-(3-bromop…

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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)	3.30	5.18	-19.27	0	5	0	67	431.377	3	↓ MOL2 SDF SMILES Flexibase

36638621

Analogs

8995186
8995188

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene] (NE,2S)-N-[(3aR,6aR)-3-(3-bromop…

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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)	3.30	4.84	-17.68	0	5	0	67	431.377	3	↓ MOL2 SDF SMILES Flexibase

36638626

Analogs

5246409
5246412

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-5,5-dioxo-3-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazo (NE,2R)-N-[(3aR,6aR)-5,5-dioxo-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)	3.37	5.18	-17.5	0	5	0	67	420.478	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	6.3	-41.1	1	5	1	68	421.486	4	↓ MOL2 SDF SMILES Flexibase

36638628

Analogs

5246409
5246412

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-5,5-dioxo-3-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazo (NE,2S)-N-[(3aR,6aR)-5,5-dioxo-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)	3.37	5.25	-18.75	0	5	0	67	420.478	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	6.35	-41.77	1	5	1	68	421.486	4	↓ MOL2 SDF SMILES Flexibase

36638630

Analogs

6660073
6660074

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2R)-N-[(3aR,6aR)-3-(2,4-dich…

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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)	3.80	5.42	-23.76	0	5	0	67	421.371	3	↓ MOL2 SDF SMILES Flexibase

36638632

Analogs

6660073
6660074

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2S)-N-[(3aR,6aR)-3-(2,4-dich…

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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)	3.80	5.61	-17.12	0	5	0	67	421.371	3	↓ MOL2 SDF SMILES Flexibase

36638634

Analogs

32505244
32505246
32505248

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2R)-N-[(3aR,6aR)-3-(4-ethoxy…

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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)	2.95	4.91	-20.12	0	6	0	76	396.534	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	6.4	-43.04	1	6	1	78	397.542	5	↓ MOL2 SDF SMILES Flexibase

36638636

Analogs

32505244
32505246
32505248

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aS,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NE,2R)-N-[(3aS,6aR)-3-(4-ethoxy…

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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)	2.95	5.05	-16.78	0	6	0	76	396.534	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	6.61	-41.16	1	6	1	78	397.542	5	↓ MOL2 SDF SMILES Flexibase

36638638

Analogs

32505508
32505510
32505422

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2R)-N-[(3aR,6aR)-3-(3,5-dime…

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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)	3.34	5.7	-18.02	0	5	0	67	380.535	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	7.29	-40.89	1	5	1	68	381.543	3	↓ MOL2 SDF SMILES Flexibase

36638640

Analogs

32505508
32505510
32505422

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2S)-N-[(3aR,6aR)-3-(3,5-dime…

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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)	3.34	5.51	-18.95	0	5	0	67	380.535	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	8.16	-40.72	1	5	1	68	381.543	3	↓ MOL2 SDF SMILES Flexibase

36638642

Analogs

5321624
5321625

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2R)-N-[(3aR,6aR)-3-(2,4-difl…

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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)	2.77	4.45	-28.5	0	5	0	67	388.461	3	↓ MOL2 SDF SMILES Flexibase

36638644

Analogs

5321624
5321625

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2,4-difluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2S)-N-[(3aR,6aR)-3-(2,4-difl…

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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)	2.77	4.73	-19.15	0	5	0	67	388.461	3	↓ MOL2 SDF SMILES Flexibase

36638666

Analogs

32505745
32505747
32634820

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2R)-N-[(3aR,6aR)-3-(2,6-dime…

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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)	3.32	6.01	-16.84	0	5	0	67	380.535	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	6.99	-39.51	1	5	1	68	381.543	3	↓ MOL2 SDF SMILES Flexibase

36638668

Analogs

32505745
32505747
32634820

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2S)-N-[(3aR,6aR)-3-(2,6-dime…

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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)	3.32	5.84	-17.19	0	5	0	67	380.535	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	6.82	-39.72	1	5	1	68	381.543	3	↓ MOL2 SDF SMILES Flexibase

36638670

Analogs

9187281
9187283

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxy-phenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]th (NE,2R)-N-[(3aR,6aR)-3-(5-chloro…

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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)	3.17	4.63	-21.48	0	7	0	85	446.978	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.53	-41.4	1	7	1	87	447.986	5	↓ MOL2 SDF SMILES Flexibase

36638672

Analogs

9187281
9187283

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxy-phenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]th (NE,2S)-N-[(3aR,6aR)-3-(5-chloro…

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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)	3.17	4.03	-20	0	7	0	85	446.978	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.5	-41.52	1	7	1	87	447.986	5	↓ MOL2 SDF SMILES Flexibase

36638673

Analogs

36638675
32506157
32506156
32506067

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2R)-N-[(3aR,6aR)-3-(2,3-dime…

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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)	3.32	5.74	-16.69	0	5	0	67	380.535	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	6.84	-40.17	1	5	1	68	381.543	3	↓ MOL2 SDF SMILES Flexibase

36638675

Analogs

36638673
32506157
32506156

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S)-N-[(3aR,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yli (NE,2S)-N-[(3aR,6aR)-3-(2,3-dime…

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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)	3.32	5.75	-17.53	0	5	0	67	380.535	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	6.97	-40.6	1	5	1	68	381.543	3	↓ MOL2 SDF SMILES Flexibase

36638677

Analogs

5302446

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R)-N-[(3aR,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-methyl (NE,2R)-N-[(3aR,6aR)-5,5-dioxo-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)	2.52	4.56	-18.15	0	5	0	67	352.481	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	5.87	-41.36	1	5	1	68	353.489	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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