UCSF

ZINC42444849

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 29th, 2010 13 No

Popular Name: 4-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-thiazepane 4-[[(2S)-pyrrolidin-2-yl]methyl]…

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 6.25 -114.63 3 2 2 21 202.367 2 ↓
Mid Mid (pH 6-8) 1.18 4.12 -36.72 2 2 1 20 201.359 2 ↓
Mid Mid (pH 6-8) 1.18 5.01 -32.79 2 2 1 16 201.359 2 ↓

Activity (Go SEA)

Rings

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