UCSF

ZINC65527792

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 19th, 2011 21 Yes

Popular Name: (3aR,6aR)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,3a,4,6-hexahydropyrrolo[3,4-c]py (3aR,6aR)-5-methyl-N-[2-(1-methy…

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Download: MOL2 SDF SMILES Flexibase

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) 0.33 2.02 -51.24 3 6 1 67 310.447 5 ↓
Hi High (pH 8-9.5) 0.33 3.27 -46.15 3 6 1 63 310.447 5 ↓
Hi High (pH 8-9.5) 0.33 0.57 -12.93 2 6 0 62 309.439 5 ↓
Lo Low (pH 4.5-6) 0.33 3.76 -86.95 4 6 2 65 311.455 5 ↓
Lo Low (pH 4.5-6) 0.33 2.51 -92.26 4 6 2 68 311.455 5 ↓
Lo Low (pH 4.5-6) 0.33 5.21 -169.86 5 6 3 69 312.463 5 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.