UCSF

ZINC53386041

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2010 19 No

Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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) 1.17 2.74 -55.48 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.17 1.39 -12.19 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.17 3.64 -56.51 2 4 1 51 303.473 6 ↓
Lo Low (pH 4.5-6) 1.17 5 -145.96 3 4 2 55 304.481 6 ↓

Activity (Go SEA)

Rings

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

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