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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

11536113

Analogs

20114560
20114566
20114577

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[(4-ethylphenyl)methylene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (6Z)-6-[(4-ethylphenyl)methylene…

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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)	1.96	7.48	-11.31	1	5	0	71	330.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	7.38	-107.26	3	5	2	74	332.454	3	↓ MOL2 SDF SMILES Flexibase

20238915

Analogs

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Popular Name: (6Z)-5-imino-6-[[5-(2-methyl-5-nitro-phenyl)-2-furyl]methylene]-3-methylsulfanyl-[1,2,4]thiadiazolo[ (6Z)-5-imino-6-[[5-(2-methyl-5-n…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	10.17	-18.77	1	9	0	130	427.467	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	10.08	-117	3	9	2	133	429.483	4	↓ MOL2 SDF SMILES Flexibase

20238918

Analogs

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Popular Name: (6Z)-6-[[5-(4-ethoxy-2-nitro-phenyl)-2-furyl]methylene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[ (6Z)-6-[[5-(4-ethoxy-2-nitro-phe…

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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)	2.54	10.02	-26.94	1	10	0	139	457.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.91	-112.49	3	10	2	142	459.509	6	↓ MOL2 SDF SMILES Flexibase

20238921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-5-imino-6-[[5-(4-methoxy-2-nitro-phenyl)-2-furyl]methylene]-3-methylsulfanyl-[1,2,4]thiadiazolo (6Z)-5-imino-6-[[5-(4-methoxy-2-…

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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)	2.16	9.09	-27.2	1	10	0	139	443.466	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	8.98	-112.48	3	10	2	142	445.482	5	↓ MOL2 SDF SMILES Flexibase

20238927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[[5-(4-ethoxy-2-nitro-phenyl)-2-furyl]methylene]-3-ethylsulfanyl-5-imino-[1,2,4]thiadiazolo[4 (6Z)-6-[[5-(4-ethoxy-2-nitro-phe…

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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)	2.91	10.9	-26.54	1	10	0	139	471.52	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	10.76	-110.57	3	10	2	142	473.536	7	↓ MOL2 SDF SMILES Flexibase

20238930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-3-ethylsulfanyl-5-imino-6-[[5-(4-methoxy-2-nitro-phenyl)-2-furyl]methylene]-[1,2,4]thiadiazolo[ (6Z)-3-ethylsulfanyl-5-imino-6-[…

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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)	2.54	9.99	-26.83	1	10	0	139	457.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	9.84	-110.65	3	10	2	142	459.509	6	↓ MOL2 SDF SMILES Flexibase

20238945

Analogs

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Popular Name: (6Z)-6-[[5-(4-ethoxy-2-nitro-phenyl)-2-furyl]methylene]-5-imino-3-isobutylsulfanyl-[1,2,4]thiadiazol (6Z)-6-[[5-(4-ethoxy-2-nitro-phe…

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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)	3.66	12.26	-26.21	1	10	0	139	499.574	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	12.12	-111.55	3	10	2	142	501.59	8	↓ MOL2 SDF SMILES Flexibase

20238948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-5-imino-3-isobutylsulfanyl-6-[[5-(4-methoxy-2-nitro-phenyl)-2-furyl]methylene]-[1,2,4]thiadiazo (6Z)-5-imino-3-isobutylsulfanyl-…

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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	11.36	-26.45	1	10	0	139	485.547	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	11.21	-111.42	3	10	2	142	487.563	7	↓ MOL2 SDF SMILES Flexibase

20239035

Analogs

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Popular Name: (Z)-6-((5-(4-ethoxy-2-nitrophenyl)furan-2-yl)methylene)-5-imino-3-(isopropylthio)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-(4-ethoxy-2-nitropheny…

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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	11.76	-26.47	1	10	0	139	485.547	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	11.49	-108.59	3	10	2	142	487.563	7	↓ MOL2 SDF SMILES Flexibase

20239038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-5-imino-3-(isopropylthio)-6-((5-(4-methoxy-2-nitrophenyl)furan-2-yl)methylene)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-5-imino-3-(isopropylthio)-6-…

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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)	2.90	10.85	-26.67	1	10	0	139	471.52	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	10.62	-106.67	3	10	2	142	473.536	6	↓ MOL2 SDF SMILES Flexibase

20239040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((5-(cyclohexylthio)furan-2-yl)methylene)-5-imino-3-(methylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-(cyclohexylthio)furan-…

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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	6.85	-17.65	1	8	0	118	438.556	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	6.76	-108.76	3	8	2	121	440.572	4	↓ MOL2 SDF SMILES Flexibase

20239043

Analogs

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Popular Name: (Z)-6-((5-((furan-2-ylmethyl)thio)furan-2-yl)methylene)-5-imino-3-(methylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-((furan-2-ylmethyl)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)	0.75	5.49	-20.76	1	9	0	132	436.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	5.35	-111.55	3	9	2	135	438.512	5	↓ MOL2 SDF SMILES Flexibase

20239046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-5-imino-6-((5-(2-methyl-5-nitrophenyl)furan-2-yl)methylene)-3-(methylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-5-imino-6-((5-(2-methyl-5-ni…

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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)	1.43	7.27	-55.76	2	11	1	166	460.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	7.31	-21.74	1	11	0	164	459.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	7.26	-119.78	3	11	2	167	461.481	4	↓ MOL2 SDF SMILES Flexibase

20239049

Analogs

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Popular Name: (Z)-6-((5-(4-ethoxy-2-nitrophenyl)furan-2-yl)methylene)-5-imino-3-(methylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-(4-ethoxy-2-nitropheny…

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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)	1.41	7.04	-58.18	2	12	1	175	490.499	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	7.08	-29.43	1	12	0	173	489.491	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	7.05	-113.19	3	12	2	176	491.507	6	↓ MOL2 SDF SMILES Flexibase

20239051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-5-imino-6-((5-(4-methoxy-2-nitrophenyl)furan-2-yl)methylene)-3-(methylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-5-imino-6-((5-(4-methoxy-2-n…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.04	6.11	-58.32	2	12	1	175	476.472	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	6.14	-29.71	1	12	0	173	475.464	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	6.12	-113.27	3	12	2	176	477.48	5	↓ MOL2 SDF SMILES Flexibase

20239054

Analogs

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Popular Name: (Z)-6-((5-((furan-2-ylmethyl)thio)furan-2-yl)methylene)-5-imino-3-(isobutylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-((furan-2-ylmethyl)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)	1.87	7.91	-18.8	1	9	0	132	478.577	7	↓ MOL2 SDF SMILES Flexibase

20239060

Analogs

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Popular Name: (Z)-6-((5-(4-ethoxy-2-nitrophenyl)furan-2-yl)methylene)-5-imino-3-(isopropylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-(4-ethoxy-2-nitropheny…

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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	8.79	-29.18	1	12	0	173	517.545	7	↓ MOL2 SDF SMILES Flexibase

20239062

Analogs

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Popular Name: (Z)-5-imino-3-(isopropylsulfonyl)-6-((5-(4-methoxy-2-nitrophenyl)furan-2-yl)methylene)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-5-imino-3-(isopropylsulfonyl…

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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	7.65	-28.1	1	12	0	173	503.518	6	↓ MOL2 SDF SMILES Flexibase

13280158

Analogs

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Popular Name: (Z)-6-((1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-(methylthio)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((1-(2-fluorophenyl)-2,5-d…

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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)	2.00	10.27	-15.39	1	6	0	76	413.503	3	↓ MOL2 SDF SMILES Flexibase

13280160

Analogs

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Popular Name: (Z)-6-((1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-5-imino-3-(methylthio)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((1-(3-fluorophenyl)-2,5-d…

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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)	2.02	10.15	-15.44	1	6	0	76	413.503	3	↓ MOL2 SDF SMILES Flexibase

13281001

Analogs

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Popular Name: (6Z)-5-imino-3-methylsulfanyl-6-[[1-(p-tolyl)pyrrol-2-yl]methylene]-[1,2,4]thiadiazolo[4,5-a]pyrimid (6Z)-5-imino-3-methylsulfanyl-6-…

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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)	1.99	9.34	-11.82	1	6	0	76	381.486	3	↓ MOL2 SDF SMILES Flexibase

13281003

Analogs

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Popular Name: (6Z)-6-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4, (6Z)-6-[[1-(2,4-dimethylphenyl)p…

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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)	2.58	10.39	-11.32	1	6	0	76	395.513	3	↓ MOL2 SDF SMILES Flexibase

13281010

Analogs

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Popular Name: (6Z)-6-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4, (6Z)-6-[[1-(3,4-dimethylphenyl)p…

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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)	2.58	9.88	-12.09	1	6	0	76	395.513	3	↓ MOL2 SDF SMILES Flexibase

13281024

Analogs

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Popular Name: (6Z)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a (6Z)-5-imino-6-[[1-(2-methoxyphe…

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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)	1.76	8.63	-12.17	1	7	0	85	397.485	4	↓ MOL2 SDF SMILES Flexibase

13281028

Analogs

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Popular Name: (6Z)-6-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a] (6Z)-6-[[1-(4-ethoxyphenyl)pyrro…

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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	8.89	-11.63	1	7	0	85	411.512	5	↓ MOL2 SDF SMILES Flexibase

13281031

Analogs

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Popular Name: (Z)-6-((1-(2-ethylphenyl)-1H-pyrrol-2-yl)methylene)-5-imino-3-(methylthio)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((1-(2-ethylphenyl)-1H-pyr…

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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)	2.62	10.48	-11.39	1	6	0	76	395.513	4	↓ MOL2 SDF SMILES Flexibase

13281034

Analogs

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Popular Name: (6Z)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a (6Z)-5-imino-6-[[1-(4-methoxyphe…

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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)	1.60	7.95	-11.9	1	7	0	85	397.485	4	↓ MOL2 SDF SMILES Flexibase

15935241

Analogs

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Popular Name: [4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] [4-[(Z)-(5-imino-3-methylsulfany…

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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)	1.83	8.4	-17.16	1	8	0	111	412.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	8.28	-115.97	3	8	2	114	414.468	5	↓ MOL2 SDF SMILES Flexibase

15936876

Analogs

15936891

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Popular Name: (Z)-4-((5-imino-3-(isopropylsulfonyl)-7-oxo-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6(7H)-ylidene)methyl)-2-methoxyphenyl furan-2-carboxylate (Z)-4-((5-imino-3-(isopropylsulf…

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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)	1.03	6.17	-25.05	1	11	0	154	502.53	7	↓ MOL2 SDF SMILES Flexibase

15936878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-4-((5-imino-3-(isopropylsulfonyl)-7-oxo-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6(7H)-ylidene)methyl)phenyl furan-2-carboxylate (Z)-4-((5-imino-3-(isopropylsulf…

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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)	1.44	6.52	-51.63	2	10	1	146	473.512	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	6.45	-20.3	1	10	0	145	472.504	6	↓ MOL2 SDF SMILES Flexibase

15936880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-4-((5-imino-3-(isobutylsulfonyl)-7-oxo-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6(7H)-ylidene)methyl)phenyl furan-2-carboxylate (Z)-4-((5-imino-3-(isobutylsulfo…

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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)	1.83	7.49	-52.16	2	10	1	146	487.539	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	7.49	-20.2	1	10	0	145	486.531	7	↓ MOL2 SDF SMILES Flexibase

15936882

Analogs

15936883

Draw Identity 99% 90% 80% 70%

Popular Name: [2-ethoxy-4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl] [2-ethoxy-4-[(Z)-(3-ethylsulfony…

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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)	1.05	6.5	-57.53	2	11	1	156	503.538	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	6.55	-23.94	1	11	0	154	502.53	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	6.49	-121.82	3	11	2	157	504.546	8	↓ MOL2 SDF SMILES Flexibase

15936883

Analogs

15936882

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methox [4-[(Z)-(3-ethylsulfonyl-5-imino…

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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)	0.67	5.68	-25.91	1	11	0	154	488.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	5.59	-123.17	3	11	2	157	490.519	7	↓ MOL2 SDF SMILES Flexibase

15936891

Analogs

15936876

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-ethoxy-4-((5-imino-3-(isopropylsulfonyl)-7-oxo-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6(7H)-ylidene)methyl)phenyl furan-2-carboxylate (Z)-2-ethoxy-4-((5-imino-3-(isop…

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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)	1.41	7.08	-55.3	2	11	1	156	517.565	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	7.38	-23.71	1	11	0	154	516.557	8	↓ MOL2 SDF SMILES Flexibase

15936954

Analogs

20114647

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-metho [4-[(Z)-(5-imino-3-methylsulfany…

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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)	1.42	8.12	-20	1	9	0	120	442.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	8.01	-121.19	3	9	2	123	444.494	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24044
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 = 24044 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24044&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": "24044"        

    });
</script>

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