UCSF

ZINC69138224

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: [(3S)-3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(4aS,8aR)-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) 1.18 1.61 -52.15 3 4 1 65 301.476 2 ↓
Hi High (pH 8-9.5) 1.18 1.3 -9.45 2 4 0 63 300.468 2 ↓
Mid Mid (pH 6-8) 1.18 3.49 -135.14 4 4 2 66 302.484 2 ↓
Mid Mid (pH 6-8) 1.18 3.23 -40.11 3 4 1 65 301.476 2 ↓

Activity (Go SEA)

Rings

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

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