UCSF

ZINC04048240

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2005 19 Yes

CAS Numbers: 5536-17-4 , 5682-25-7 , 58-61-7

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) -0.85 -4.22 -14.39 5 9 0 140 267.245 2
Lo Low (pH 4.5-6) -0.85 -3.97 -37.36 6 9 1 141 268.253 2
Lo Low (pH 4.5-6) -0.85 -8.35 -35.04 6 9 1 141 268.253 2

Activity (Go SEA)

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