UCSF

ZINC62962496

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: [(3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-dioxo-thiolan-3-yl]methanami [(3S)-3-[(4aS,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) 1.02 1.92 -64.17 3 4 1 65 287.449 2 ↓
Mid Mid (pH 6-8) 1.02 3.2 -149.56 4 4 2 66 288.457 2 ↓
Mid Mid (pH 6-8) 1.02 1.55 -9.72 2 4 0 63 286.441 2 ↓
Mid Mid (pH 6-8) 1.02 2.75 -43.86 3 4 1 65 287.449 2 ↓

Activity (Go SEA)

Rings

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

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