UCSF

ZINC71789768

Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2012 26 Yes

CAS Numbers: 551-11-1 , [551-11-1]

Download: MOL2 SDF SMILES Flexibase

Annotations

None

Vendors

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) 4.46 9.95 -49.68 2 4 -1 81 365.534 13
Lo Low (pH 4.5-6) 4.46 7.98 -8.69 3 4 0 78 366.542 13

Activity (Go SEA)

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

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