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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-methyl-4-[(1S)-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1S)-1-(2-thienyl)pr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 8.28 -11.77 1 3 0 34 239.369 3 ↓
Mid Mid (pH 6-8) 2.62 8.19 -42.05 0 3 -1 31 238.361 3 ↓

Analogs

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Popular Name: 5-methyl-4-[(1R)-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1R)-1-(2-thienyl)pr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 8.26 -11.83 1 3 0 34 239.369 3 ↓
Mid Mid (pH 6-8) 2.62 8.42 -42.24 0 3 -1 31 238.361 3 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1S)-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1S)-1-(2-thienyl)pro…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 9.11 -11.14 1 3 0 34 253.396 4 ↓
Mid Mid (pH 6-8) 3.19 8.78 -41.92 0 3 -1 31 252.388 4 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1R)-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1R)-1-(2-thienyl)pro…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 9.13 -11.12 1 3 0 34 253.396 4 ↓
Mid Mid (pH 6-8) 3.19 8.9 -41.89 0 3 -1 31 252.388 4 ↓

Analogs

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Popular Name: 5-isopropyl-4-[(1S)-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(1S)-1-(2-thienyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 9.33 -10.02 1 3 0 34 267.423 4 ↓
Mid Mid (pH 6-8) 3.68 9.23 -41.89 0 3 -1 31 266.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-4-[(1R)-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(1R)-1-(2-thienyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 9.48 -10.07 1 3 0 34 267.423 4 ↓
Mid Mid (pH 6-8) 3.68 9.46 -42.07 0 3 -1 31 266.415 4 ↓

Analogs

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Popular Name: 5-methyl-4-[(1S)-1-(2-thienyl)butyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1S)-1-(2-thienyl)bu…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 9.05 -11.75 1 3 0 34 253.396 4 ↓
Mid Mid (pH 6-8) 3.18 8.97 -42.11 0 3 -1 31 252.388 4 ↓

Analogs

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Popular Name: 5-methyl-4-[(1R)-1-(2-thienyl)butyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1R)-1-(2-thienyl)bu…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 9.03 -11.86 1 3 0 34 253.396 4 ↓
Mid Mid (pH 6-8) 3.18 9.2 -42.43 0 3 -1 31 252.388 4 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1S)-1-(2-thienyl)butyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1S)-1-(2-thienyl)but…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 9.9 -11.18 1 3 0 34 267.423 5 ↓
Mid Mid (pH 6-8) 3.75 9.57 -41.91 0 3 -1 31 266.415 5 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1R)-1-(2-thienyl)butyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1R)-1-(2-thienyl)but…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 9.88 -11.17 1 3 0 34 267.423 5 ↓
Mid Mid (pH 6-8) 3.75 9.67 -42.11 0 3 -1 31 266.415 5 ↓

Analogs

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Popular Name: 5-isopropyl-4-[(1S)-1-(2-thienyl)butyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(1S)-1-(2-thienyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 10.09 -10.04 1 3 0 34 281.45 5 ↓
Mid Mid (pH 6-8) 4.24 10.01 -41.97 0 3 -1 31 280.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-4-[(1R)-1-(2-thienyl)butyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(1R)-1-(2-thienyl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 10.25 -10.1 1 3 0 34 281.45 5 ↓
Mid Mid (pH 6-8) 4.24 10.24 -42.25 0 3 -1 31 280.442 5 ↓

Analogs

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Popular Name: 5-methyl-4-[(1R)-2-methyl-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1R)-2-methyl-1-(2-t…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 8.4 -11.87 1 3 0 34 253.396 3 ↓
Mid Mid (pH 6-8) 2.86 9.04 -42.45 0 3 -1 31 252.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-[(1S)-2-methyl-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1S)-2-methyl-1-(2-t…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 6.98 -8.29 1 3 0 34 253.396 3 ↓
Mid Mid (pH 6-8) 2.86 9.03 -42.56 0 3 -1 31 252.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-4-[(1R)-2-methyl-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1R)-2-methyl-1-(2-th…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 9.24 -11.21 1 3 0 34 267.423 4 ↓
Mid Mid (pH 6-8) 3.44 9.52 -42.24 0 3 -1 31 266.415 4 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1S)-2-methyl-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1S)-2-methyl-1-(2-th…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 7.7 -8.17 1 3 0 34 267.423 4 ↓
Mid Mid (pH 6-8) 3.44 9.64 -42.41 0 3 -1 31 266.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-4-[(1R)-2-methyl-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(1R)-2-methyl-1-(…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 10.05 -9.97 1 3 0 34 281.45 4 ↓
Mid Mid (pH 6-8) 3.92 10.08 -42.33 0 3 -1 31 280.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-4-[(1S)-2-methyl-1-(2-thienyl)propyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(1S)-2-methyl-1-(…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 9.88 -9.93 1 3 0 34 281.45 4 ↓
Mid Mid (pH 6-8) 3.92 10.07 -42.44 0 3 -1 31 280.442 4 ↓

Parameters Provided:

ring.id = 580099
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 = 580099 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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