ZINC 12

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	6.66	-16.14	1	5	0	67	359.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.43	-42.69	0	5	-1	70	358.439	4	↓ MOL2 SDF SMILES Flexibase

39499090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-fluoro-2-methoxy-isoindolin-5-ol (3E)-3-benzylidene-6-fluoro-2-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)	3.41	6.41	-6.94	1	3	0	33	271.291	2	↓ MOL2 SDF SMILES Flexibase

39499092

Analogs

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Popular Name: (1Z)-1-benzylidene-2,6-dimethoxy-isoindolin-5-ol (1Z)-1-benzylidene-2,6-dimethoxy…

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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)	2.88	6.94	-7.43	1	4	0	42	283.327	3	↓ MOL2 SDF SMILES Flexibase

39499093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-fluoro-6-isopropylsulfonyl-2-methoxy-isoindoline (1Z)-1-benzylidene-5-fluoro-6-is…

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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)	3.68	8.89	-11.5	0	4	0	47	361.438	4	↓ MOL2 SDF SMILES Flexibase

39499095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-2-methoxy-isoindoline-5,6-diol (1E)-1-benzylidene-2-methoxy-iso…

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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)	2.57	4.27	-9.26	2	4	0	53	269.3	2	↓ MOL2 SDF SMILES Flexibase

39499097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-2-methoxy-6-methylsulfanyl-isoindolin-5-ol (1E)-1-benzylidene-2-methoxy-6-m…

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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)	3.68	7.18	-7.4	1	3	0	33	299.395	3	↓ MOL2 SDF SMILES Flexibase

39499098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-5-fluoro-2-methoxy-6-methylsulfanyl-isoindoline (1E)-1-benzylidene-5-fluoro-2-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)	4.06	10.03	-6.16	0	2	0	12	301.386	3	↓ MOL2 SDF SMILES Flexibase

39499099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-fluoro-2,6-dimethoxy-isoindoline (1Z)-1-benzylidene-5-fluoro-2,6-…

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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)	3.69	9.17	-6.39	0	3	0	22	285.318	3	↓ MOL2 SDF SMILES Flexibase

39499100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-chloro-2,6-dimethoxy-isoindoline (1Z)-1-benzylidene-5-chloro-2,6-…

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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)	4.20	9.65	-5.57	0	3	0	22	301.773	3	↓ MOL2 SDF SMILES Flexibase

39499101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-5-chloro-2-methoxy-6-methylsulfanyl-isoindoline (1E)-1-benzylidene-5-chloro-2-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)	4.58	10.44	-5.61	0	2	0	12	317.841	3	↓ MOL2 SDF SMILES Flexibase

39499104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-chloro-6-isopropylsulfonyl-2-methoxy-isoindoline (1Z)-1-benzylidene-5-chloro-6-is…

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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)	4.19	9.27	-10.6	0	4	0	47	377.893	4	↓ MOL2 SDF SMILES Flexibase

39499107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-bromo-2,6-dimethoxy-isoindoline (1Z)-1-benzylidene-5-bromo-2,6-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)	4.33	9.76	-5.5	0	3	0	22	346.224	3	↓ MOL2 SDF SMILES Flexibase

39499108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-chloro-2-methoxy-isoindolin-5-ol (3E)-3-benzylidene-6-chloro-2-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)	3.93	6.9	-6.39	1	3	0	33	287.746	2	↓ MOL2 SDF SMILES Flexibase

39499111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-5-bromo-2-methoxy-6-methylsulfanyl-isoindoline (1E)-1-benzylidene-5-bromo-2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	10.54	-5.44	0	2	0	12	362.292	3	↓ MOL2 SDF SMILES Flexibase

39499112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-bromo-2-methoxy-isoindolin-5-ol (3E)-3-benzylidene-6-bromo-2-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	7.01	-6.23	1	3	0	33	332.197	2	↓ MOL2 SDF SMILES Flexibase

39499113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-5-iodo-2-methoxy-6-methylsulfanyl-isoindoline (1E)-1-benzylidene-5-iodo-2-meth…

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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)	4.98	10.99	-5.21	0	2	0	12	409.292	3	↓ MOL2 SDF SMILES Flexibase

39499114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-bromo-6-isopropylsulfonyl-2-methoxy-isoindoline (1Z)-1-benzylidene-5-bromo-6-iso…

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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)	4.32	9.38	-10.35	0	4	0	47	422.344	4	↓ MOL2 SDF SMILES Flexibase

39499115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-iodo-2,6-dimethoxy-isoindoline (1Z)-1-benzylidene-5-iodo-2,6-di…

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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)	4.61	10.24	-5.16	0	3	0	22	393.224	3	↓ MOL2 SDF SMILES Flexibase

39499118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-iodo-6-isopropylsulfonyl-2-methoxy-isoindoline (1Z)-1-benzylidene-5-iodo-6-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)	4.60	9.8	-9.74	0	4	0	47	469.344	4	↓ MOL2 SDF SMILES Flexibase

39499122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-benzylidene-6-ethoxy-2-methoxy-isoindolin-5-ol (3Z)-3-benzylidene-6-ethoxy-2-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)	3.25	7.85	-7.62	1	4	0	42	297.354	4	↓ MOL2 SDF SMILES Flexibase

39499123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-iodo-2-methoxy-isoindolin-5-ol (3E)-3-benzylidene-6-iodo-2-meth…

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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)	4.33	7.5	-5.89	1	3	0	33	379.197	2	↓ MOL2 SDF SMILES Flexibase

39499124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-5-ethoxy-2,6-dimethoxy-isoindoline (1E)-1-benzylidene-5-ethoxy-2,6-…

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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)	3.56	9.17	-8.21	0	4	0	31	311.381	5	↓ MOL2 SDF SMILES Flexibase

39499125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-ethoxy-2-methoxy-6-methylsulfanyl-isoindoline (1Z)-1-benzylidene-5-ethoxy-2-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)	4.33	11.07	-7.06	0	3	0	22	327.449	5	↓ MOL2 SDF SMILES Flexibase

39499127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-ethoxy-6-isopropylsulfonyl-2-methoxy-isoindoline (1Z)-1-benzylidene-5-ethoxy-6-is…

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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)	3.95	9.55	-13.49	0	5	0	56	387.501	6	↓ MOL2 SDF SMILES Flexibase

39499133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-1-benzylidene-5-isopropylsulfonyl-2,6-dimethoxy-isoindoline (1E)-1-benzylidene-5-isopropylsu…

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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	7.9	-12.2	0	5	0	56	373.474	5	↓ MOL2 SDF SMILES Flexibase

39499136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-benzylidene-6-isopropylsulfonyl-2-methoxy-isoindolin-5-ol (3Z)-3-benzylidene-6-isopropylsu…

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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	6.63	-14.63	1	5	0	67	359.447	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.45	-44.62	0	5	-1	70	358.439	4	↓ MOL2 SDF SMILES Flexibase

39499138

Analogs

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Popular Name: (1E)-1-benzylidene-5-isopropylsulfonyl-2-methoxy-6-methylsulfanyl-isoindoline (1E)-1-benzylidene-5-isopropylsu…

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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)	3.95	8.97	-11.41	0	4	0	47	389.542	5	↓ MOL2 SDF SMILES Flexibase

39499144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5,6-bis(isopropylsulfonyl)-2-methoxy-isoindoline (1Z)-1-benzylidene-5,6-bis(isopr…

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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)	3.56	9.46	-10.74	0	6	0	81	449.594	6	↓ MOL2 SDF SMILES Flexibase

39499157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5,6-dimethoxy-2-methylsulfanyl-isoindoline (1Z)-1-benzylidene-5,6-dimethoxy…

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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)	3.73	9.83	-6.94	0	3	0	22	313.422	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	10.14	-34.21	1	3	1	23	314.43	4	↓ MOL2 SDF SMILES Flexibase

39499158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-benzylidene-6-methoxy-2-methylsulfanyl-isoindolin-5-ol (3Z)-3-benzylidene-6-methoxy-2-m…

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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	7.77	-6.81	1	3	0	33	299.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.08	-33.99	2	3	1	34	300.403	3	↓ MOL2 SDF SMILES Flexibase

39499159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-6-isopropylsulfonyl-5-methoxy-2-methylsulfanyl-isoindoline (1Z)-1-benzylidene-6-isopropylsu…

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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)	4.11	9.49	-12.84	0	4	0	47	389.542	5	↓ MOL2 SDF SMILES Flexibase

39499160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-methoxy-2,6-bis(methylsulfanyl)isoindoline (1Z)-1-benzylidene-5-methoxy-2,6…

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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)	4.50	10.98	-6.34	0	2	0	12	329.49	4	↓ MOL2 SDF SMILES Flexibase

39499167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-2,5,6-tris(methylsulfanyl)isoindoline (1Z)-1-benzylidene-2,5,6-tris(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)	4.88	12.58	-5.94	0	1	0	3	345.558	4	↓ MOL2 SDF SMILES Flexibase

39499168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-6-isopropylsulfonyl-2,5-bis(methylsulfanyl)isoindoline (1Z)-1-benzylidene-6-isopropylsu…

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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)	4.49	10.58	-12.09	0	3	0	37	405.61	5	↓ MOL2 SDF SMILES Flexibase

39499169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-6-methoxy-2,5-bis(methylsulfanyl)isoindoline (1Z)-1-benzylidene-6-methoxy-2,5…

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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)	4.50	10.98	-6.25	0	2	0	12	329.49	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	11.29	-33.92	1	2	1	14	330.498	4	↓ MOL2 SDF SMILES Flexibase

39499170

Analogs

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Popular Name: (3Z)-3-benzylidene-2,6-bis(methylsulfanyl)isoindolin-5-ol (3Z)-3-benzylidene-2,6-bis(methy…

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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)	4.22	8.84	-6.1	1	2	0	23	315.463	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	9.15	-33.31	2	2	1	25	316.471	3	↓ MOL2 SDF SMILES Flexibase

39499171

Analogs

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Popular Name: (1Z)-1-benzylidene-6-isopropylsulfonyl-2-methylsulfanyl-isoindolin-5-ol (1Z)-1-benzylidene-6-isopropylsu…

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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)	3.84	7.48	-14.96	1	4	0	58	375.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	8.25	-43.53	0	4	-1	60	374.507	4	↓ MOL2 SDF SMILES Flexibase

39499172

Analogs

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Popular Name: (1Z)-1-benzylidene-6-methoxy-2-methylsulfanyl-isoindolin-5-ol (1Z)-1-benzylidene-6-methoxy-2-m…

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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	7.77	-6.51	1	3	0	33	299.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	8.07	-33.68	2	3	1	34	300.403	3	↓ MOL2 SDF SMILES Flexibase

39499173

Analogs

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Popular Name: (1E)-1-benzylidene-2-methylsulfanyl-isoindoline-5,6-diol (1E)-1-benzylidene-2-methylsulfa…

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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	5.63	-7.88	2	3	0	44	285.368	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	5.42	-37.11	3	3	1	45	286.376	2	↓ MOL2 SDF SMILES Flexibase

39499174

Analogs

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Popular Name: (1Z)-1-benzylidene-5-fluoro-6-isopropylsulfonyl-2-methylsulfanyl-isoindoline (1Z)-1-benzylidene-5-fluoro-6-is…

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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)	4.22	9.72	-10.41	0	3	0	37	377.506	4	↓ MOL2 SDF SMILES Flexibase

39499178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-2,6-bis(methylsulfanyl)isoindolin-5-ol (1Z)-1-benzylidene-2,6-bis(methy…

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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)	4.22	8.84	-5.86	1	2	0	23	315.463	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	9.13	-33.5	2	2	1	25	316.471	3	↓ MOL2 SDF SMILES Flexibase

39499179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-1-benzylidene-5-fluoro-2,6-bis(methylsulfanyl)isoindoline (1Z)-1-benzylidene-5-fluoro-2,6-…

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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)	4.61	11.68	-5.09	0	1	0	3	317.454	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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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">
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