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ZINC Item

Suppliers, Protomers, & Similar Substances

39763866

Analogs

4735900
9667599

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehy 3-methoxy-2-[2-[[5-[(4-methoxyph…

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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)	3.43	9.64	-17.7	0	8	0	85	429.498	11	↓ MOL2 SDF SMILES Flexibase

19988854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 3-[(1R)-1-(4-fluorophenoxy)ethyl…

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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)	5.52	12.16	-15.26	0	6	0	58	445.56	11	↓ MOL2 SDF SMILES Flexibase

19988858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 3-[(1S)-1-(4-fluorophenoxy)ethyl…

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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)	5.52	12.13	-15.01	0	6	0	58	445.56	11	↓ MOL2 SDF SMILES Flexibase

19988862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	6.14	13.3	-13.76	0	5	0	49	449.979	10	↓ MOL2 SDF SMILES Flexibase

19988866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	6.14	13.58	-14.04	0	5	0	49	449.979	10	↓ MOL2 SDF SMILES Flexibase

19990458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 3-[(1R)-1-(4-fluorophenoxy)ethyl…

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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)	5.14	11.46	-15.61	0	6	0	58	431.533	10	↓ MOL2 SDF SMILES Flexibase

19990461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 3-[(1S)-1-(4-fluorophenoxy)ethyl…

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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)	5.14	11.46	-15.64	0	6	0	58	431.533	10	↓ MOL2 SDF SMILES Flexibase

19990466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	5.76	12.7	-14.3	0	5	0	49	435.952	9	↓ MOL2 SDF SMILES Flexibase

19990470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	5.76	12.7	-14.34	0	5	0	49	435.952	9	↓ MOL2 SDF SMILES Flexibase

19991978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole 3-[(1R)-1-(2-methoxyphenoxy)ethy…

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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)	3.85	10.22	-19.93	0	7	0	68	415.515	10	↓ MOL2 SDF SMILES Flexibase

19991981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole 3-[(1S)-1-(2-methoxyphenoxy)ethy…

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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)	3.85	10.22	-19.91	0	7	0	68	415.515	10	↓ MOL2 SDF SMILES Flexibase

19991984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	4.47	11.44	-18.33	0	6	0	58	419.934	9	↓ MOL2 SDF SMILES Flexibase

19991987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	4.47	11.44	-18.37	0	6	0	58	419.934	9	↓ MOL2 SDF SMILES Flexibase

19993301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-3-[(1R)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-ethyl-3-[(1R)-1-(2-methoxyphen…

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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	11.1	-19.42	0	7	0	68	429.542	11	↓ MOL2 SDF SMILES Flexibase

19993304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-3-[(1S)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-ethyl-3-[(1S)-1-(2-methoxyphen…

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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	11.1	-19.42	0	7	0	68	429.542	11	↓ MOL2 SDF SMILES Flexibase

19993307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	4.85	12.31	-17.79	0	6	0	58	433.961	10	↓ MOL2 SDF SMILES Flexibase

19993310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	4.85	12.32	-17.79	0	6	0	58	433.961	10	↓ MOL2 SDF SMILES Flexibase

19994590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyl-3-[(1R)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-allyl-3-[(1R)-1-(2-methoxyphen…

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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	11.66	-19.13	0	7	0	68	441.553	12	↓ MOL2 SDF SMILES Flexibase

19994594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyl-3-[(1S)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-allyl-3-[(1S)-1-(2-methoxyphen…

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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	11.66	-18.87	0	7	0	68	441.553	12	↓ MOL2 SDF SMILES Flexibase

19994598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole 4-allyl-3-[2-(4-chlorophenoxy)et…

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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)	5.12	12.88	-17.33	0	6	0	58	445.972	11	↓ MOL2 SDF SMILES Flexibase

19994602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole 4-allyl-3-[2-(4-chlorophenoxy)et…

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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)	5.12	12.88	-17.56	0	6	0	58	445.972	11	↓ MOL2 SDF SMILES Flexibase

19997199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isobutyl-3-[(1R)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-isobutyl-3-[(1R)-1-(2-methoxyp…

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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)	4.97	11.89	-18.97	0	7	0	68	457.596	12	↓ MOL2 SDF SMILES Flexibase

19997203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isobutyl-3-[(1S)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-isobutyl-3-[(1S)-1-(2-methoxyp…

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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)	4.97	12.17	-19.08	0	7	0	68	457.596	12	↓ MOL2 SDF SMILES Flexibase

19997206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-isobutyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	5.59	13.4	-17.74	0	6	0	58	462.015	11	↓ MOL2 SDF SMILES Flexibase

19997209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-isobutyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	5.59	13.13	-17.58	0	6	0	58	462.015	11	↓ MOL2 SDF SMILES Flexibase

19998540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-3-[(1R)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-isopropyl-3-[(1R)-1-(2-methoxy…

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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)	4.59	11.29	-19.44	0	7	0	68	443.569	11	↓ MOL2 SDF SMILES Flexibase

19998542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-3-[(1S)-1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-isopropyl-3-[(1S)-1-(2-methoxy…

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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)	4.59	11.29	-19.47	0	7	0	68	443.569	11	↓ MOL2 SDF SMILES Flexibase

19998544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-isopropyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	5.21	12.52	-18.08	0	6	0	58	447.988	10	↓ MOL2 SDF SMILES Flexibase

19998546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-isopropyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	5.21	12.52	-18.03	0	6	0	58	447.988	10	↓ MOL2 SDF SMILES Flexibase

19999485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-(3-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole 3-[(1R)-1-(3-methoxyphenoxy)ethy…

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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)	4.27	9.63	-19.08	0	7	0	68	415.515	10	↓ MOL2 SDF SMILES Flexibase

19999488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-(3-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole 3-[(1S)-1-(3-methoxyphenoxy)ethy…

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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)	4.27	9.63	-19.12	0	7	0	68	415.515	10	↓ MOL2 SDF SMILES Flexibase

19999490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	4.89	10.85	-17.54	0	6	0	58	419.934	9	↓ MOL2 SDF SMILES Flexibase

19999493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	4.89	10.85	-17.54	0	6	0	58	419.934	9	↓ MOL2 SDF SMILES Flexibase

20000865

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Popular Name: 4-ethyl-3-[(1R)-1-(3-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-ethyl-3-[(1R)-1-(3-methoxyphen…

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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)	4.64	10.51	-18.54	0	7	0	68	429.542	11	↓ MOL2 SDF SMILES Flexibase

20000868

Analogs

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Popular Name: 4-ethyl-3-[(1S)-1-(3-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-ethyl-3-[(1S)-1-(3-methoxyphen…

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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)	4.64	10.51	-18.55	0	7	0	68	429.542	11	↓ MOL2 SDF SMILES Flexibase

20000872

Analogs

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Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-[(1R)-1-(3-methoxyphenoxy)ethyl]-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	5.27	11.73	-17.28	0	6	0	58	433.961	10	↓ MOL2 SDF SMILES Flexibase

20000875

Analogs

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Popular Name: 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-[(1S)-1-(3-methoxyphenoxy)ethyl]-1,2,4-triazole 3-[2-(4-chlorophenoxy)ethylsulfa…

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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)	5.27	11.73	-17.09	0	6	0	58	433.961	10	↓ MOL2 SDF SMILES Flexibase

20002202

Analogs

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Popular Name: 4-allyl-3-[(1R)-1-(3-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-allyl-3-[(1R)-1-(3-methoxyphen…

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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)	4.91	11.07	-18.32	0	7	0	68	441.553	12	↓ MOL2 SDF SMILES Flexibase

20002205

Analogs

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Popular Name: 4-allyl-3-[(1S)-1-(3-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazole 4-allyl-3-[(1S)-1-(3-methoxyphen…

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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)	4.91	11.07	-15.33	0	7	0	68	441.553	12	↓ MOL2 SDF SMILES Flexibase

20002208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1S)-1-(3-methoxyphenoxy)ethyl]-1,2,4-triazole 4-allyl-3-[2-(4-chlorophenoxy)et…

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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)	5.53	12.29	-13.76	0	6	0	58	445.972	11	↓ MOL2 SDF SMILES Flexibase

20002211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(1R)-1-(3-methoxyphenoxy)ethyl]-1,2,4-triazole 4-allyl-3-[2-(4-chlorophenoxy)et…

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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)	5.53	12.3	-16.82	0	6	0	58	445.972	11	↓ 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

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 = 1642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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">
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