UCSF

ZINC00730319

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2004 35 No

Popular Name: (5S)-2-keto-1-(3-pyridylmethyl)-4-(4-pyrrolidinosulfonylbenzoyl)-5-(2-thienyl)-3-pyrrolin-3-olate (5S)-2-keto-1-(3-pyridylmethyl)-…

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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) 2.15 7.64 -60.38 0 8 -1 111 508.601 7 ↓
Mid Mid (pH 6-8) 1.57 7.03 -26.82 0 8 0 105 509.609 7 ↓
Mid Mid (pH 6-8) 2.60 5.98 -32.85 1 8 0 108 509.609 6 ↓
Lo Low (pH 4.5-6) 2.60 6.27 -62.95 2 8 1 109 510.617 6 ↓
Lo Low (pH 4.5-6) 1.57 7.31 -60.75 1 8 1 106 510.617 7 ↓

Activity (Go SEA)

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