UCSF

ZINC62962501

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 20th, 2011 19 No

Popular Name: [(3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,…

Find On: PubMed — Wikipedia — Google

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) 0.91 1.25 -61.51 3 4 1 65 287.449 2 ↓
Mid Mid (pH 6-8) 0.91 0.96 -9.22 2 4 0 63 286.441 2 ↓
Mid Mid (pH 6-8) 0.91 2.74 -41.43 3 4 1 65 287.449 2 ↓
Lo Low (pH 4.5-6) 0.91 3.08 -144.86 4 4 2 66 288.457 2 ↓

Activity (Go SEA)

Rings

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

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