UCSF

ZINC61700025

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 15th, 2011 21 Yes

Popular Name: (1S)-1-[3-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanamin (1S)-1-[3-chloro-4-(6,7,8,9-tetr…

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) 1.57 8.3 -54.18 3 4 1 58 323.873 3 ↓
Hi High (pH 8-9.5) 1.57 7.97 -10.71 2 4 0 57 322.865 3 ↓

Activity (Go SEA)

Rings

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

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