UCSF

ZINC49515978

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2010 18 No

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-thioxo-1H-pyridin-3-yl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 0.63 5.99 -72.66 1 4 0 38 263.366 1 ↓
Mid Mid (pH 6-8) 0.63 3.75 -59.78 0 4 -1 36 262.358 1 ↓
Mid Mid (pH 6-8) -0.10 6.45 -57.25 2 4 1 41 264.374 1 ↓

Activity (Go SEA)

Rings

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

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