UCSF

ZINC53498283

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2010 17 No

Popular Name: (2S)-2-(1,4-thiazepan-4-yl)-N-(2-thienylmethyl)propan-1-amine (2S)-2-(1,4-thiazepan-4-yl)-N-(2…

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) 2.41 6.81 -42.03 2 2 1 20 271.475 5 ↓
Hi High (pH 8-9.5) 2.41 5.5 -2.54 1 2 0 15 270.467 5 ↓
Mid Mid (pH 6-8) 2.41 7.11 -33.63 2 2 1 16 271.475 5 ↓
Lo Low (pH 4.5-6) 2.41 8.49 -120.04 3 2 2 21 272.483 5 ↓

Activity (Go SEA)

Rings

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

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