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ZINC Item

Suppliers, Protomers, & Similar Substances

49627847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-(phenylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-(phenylsulfanylmethyl)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)	3.71	11.13	-52.85	0	2	-1	40	269.345	5	↓ MOL2 SDF SMILES Flexibase

49627848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(phenylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-(phenylsulfanylmethyl)p…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	11.26	-49.81	0	2	-1	40	269.345	5	↓ MOL2 SDF SMILES Flexibase

49627849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-methoxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-methoxy-5-(phenylsulfan…

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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)	3.74	10.61	-55.67	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49627850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-(phenylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-fluoro-4-(phenylsulfany…

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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	11.29	-49.25	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-(phenylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-(phenylsulfanylmethyl)p…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	11.25	-50.39	0	2	-1	40	269.345	5	↓ MOL2 SDF SMILES Flexibase

49627852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-(phenylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[5-fluoro-2-(phenylsulfany…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	11.2	-50.85	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-(phenylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-fluoro-5-(phenylsulfany…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	11.3	-52.09	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-(p-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-(p-tolylsulfanylmethyl)…

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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)	4.16	11.81	-52.96	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49627891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(p-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-(p-tolylsulfanylmethyl)…

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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)	4.39	11.94	-49.74	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49627892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-(p-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-(p-tolylsulfanylmethyl)…

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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)	4.36	11.93	-50.41	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49627893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(2-fluorophenyl)sulfan…

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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)	3.83	11.17	-54.84	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(2-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(2-fluorophenyl)sulfan…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	11.3	-52.46	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-[(2-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[(2-fluorophen…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	11.33	-51.83	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(2-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(2-fluorophenyl)sulfan…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	11.29	-53.04	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[(2-fluorophen…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	11.23	-53.01	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[(2-fluorophen…

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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)	3.97	11.33	-54.8	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(3-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(3-methoxyphenyl)sulfa…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	10.43	-54.48	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49627900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(3-methoxyphenyl)sulfa…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	10.56	-51.87	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49627901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(3-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(3-methoxyphenyl)sulfa…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	10.55	-52.48	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49627902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(4-fluorophenyl)sulfan…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	11.2	-51	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(4-fluorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	11.33	-49.55	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-[(4-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[(4-fluorophen…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.36	-48.79	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(4-fluorophenyl)sulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	11.32	-49.92	0	2	-1	40	287.335	5	↓ MOL2 SDF SMILES Flexibase

49627906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[(4-fluorophen…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	11.26	-49.57	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[(4-fluorophen…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	11.36	-51.8	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(4-methoxyphenyl)sulfa…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	10.42	-53.38	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49627909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(4-methoxyphenyl)sulfa…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	10.56	-50.6	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49627910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(4-methoxyphenyl)sulfa…

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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)	3.97	10.55	-51.16	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49627993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(3,4-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(3,4-difluorophenyl)su…

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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)	3.97	11.25	-51	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(3,4-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(3,4-difluorophenyl)su…

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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	11.39	-51.2	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(3,4-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(3,4-difluorophenyl)su…

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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)	4.17	11.37	-51.31	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(2,4-difluorophenyl)su…

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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)	3.97	11.23	-51.98	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(2,4-difluorophenyl)su…

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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	11.37	-51.34	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49627998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(2,4-difluorophenyl)su…

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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)	4.17	11.36	-51.63	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49628010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(2,5-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(2,5-difluorophenyl)su…

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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)	3.97	11.23	-53.13	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49628011

Analogs

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Popular Name: (E)-3-[4-[(2,5-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(2,5-difluorophenyl)su…

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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	11.37	-50.75	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49628012

Analogs

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Popular Name: (E)-3-[3-[(2,5-difluorophenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(2,5-difluorophenyl)su…

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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)	4.17	11.36	-51.25	0	2	-1	40	305.325	5	↓ MOL2 SDF SMILES Flexibase

49628074

Analogs

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Popular Name: (E)-3-[2-(o-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-(o-tolylsulfanylmethyl)…

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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	11.7	-53.18	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49628075

Analogs

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Popular Name: (E)-3-[4-(o-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-(o-tolylsulfanylmethyl)…

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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)	4.34	11.84	-49.7	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49628076

Analogs

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Popular Name: (E)-3-[3-(o-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-(o-tolylsulfanylmethyl)…

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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	11.83	-50.36	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49628111

Analogs

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Popular Name: (E)-3-[2-(m-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-(m-tolylsulfanylmethyl)…

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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)	4.13	11.79	-53.09	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49628112

Analogs

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Popular Name: (E)-3-[4-(m-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-(m-tolylsulfanylmethyl)…

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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)	4.36	11.93	-49.91	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49628113

Analogs

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Popular Name: (E)-3-[3-(m-tolylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-(m-tolylsulfanylmethyl)…

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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)	4.34	11.92	-50.5	0	2	-1	40	283.372	5	↓ MOL2 SDF SMILES Flexibase

49628114

Analogs

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Popular Name: (E)-3-[2-[(2-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(2-methoxyphenyl)sulfa…

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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)	3.72	10.46	-56.14	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49628115

Analogs

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Popular Name: (E)-3-[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(2-methoxyphenyl)sulfa…

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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	10.6	-52.54	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

49628116

Analogs

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Popular Name: (E)-3-[3-[(2-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(2-methoxyphenyl)sulfa…

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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)	3.92	10.59	-53.29	0	3	-1	49	299.371	6	↓ MOL2 SDF SMILES Flexibase

61699955

Analogs

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Popular Name: (1S)-1-(4-benzylsulfanyl-3-chloro-phenyl)-N-methyl-ethanamine (1S)-1-(4-benzylsulfanyl-3-chlor…

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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)	4.69	10.38	-44.96	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	9.21	-3.86	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

61699956

Analogs

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Popular Name: (1R)-1-(4-benzylsulfanyl-3-chloro-phenyl)-N-methyl-ethanamine (1R)-1-(4-benzylsulfanyl-3-chlor…

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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)	4.69	10.38	-44.91	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	9.22	-4.6	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

61699957

Analogs

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Popular Name: (1S)-1-(4-benzylsulfanyl-3-chloro-phenyl)ethanamine (1S)-1-(4-benzylsulfanyl-3-chlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	8.62	-50.67	3	1	1	28	278.828	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	8.29	-4.58	2	1	0	26	277.82	4	↓ MOL2 SDF SMILES Flexibase

61699958

Analogs

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Popular Name: (1R)-1-(4-benzylsulfanyl-3-chloro-phenyl)ethanamine (1R)-1-(4-benzylsulfanyl-3-chlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	8.61	-50.64	3	1	1	28	278.828	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	8.29	-4.99	2	1	0	26	277.82	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1914
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 = 1914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1914&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": "1914"        

    });
</script>

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