UCSF

ZINC62940900

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 18 No

Popular Name: (3R,4S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thiolan-3-ami (3R,4S)-4-[(9aR)-1,3,4,5,7,8,9,9…

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) -0.99 0.98 -43.13 3 5 1 68 274.41 1 ↓
Hi High (pH 8-9.5) -0.99 -0.59 -10.13 2 5 0 67 273.402 1 ↓
Mid Mid (pH 6-8) -0.99 1.74 -122.79 4 5 2 69 275.418 1 ↓

Activity (Go SEA)

Rings

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

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