NCID-ZINC01729241

MMsINC code: MMs02352360

• Type: Ionized
• Formula: C₅H₉O₂S-
• SMILES: S(CCC(=O)[O-])CC
• InChI: InChI=1/C5H10O2S/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=1.56271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: -1.04784
• SlogP: -0.1205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0533147
• Sterimol/B1: 2.37591
• Sterimol/B2: 2.37592
• Sterimol/B3: 2.80744
• Sterimol/B4: 3.5953
• Sterimol/L: 11.813

Surface and Volume Properties

• Accessible surface: 325.299
• Positive charged surface: 193.642
• Negative charged surface: 131.657
• Volume: 125.25
• Hydrophobic surface: 170.245
• Hydrophilic surface: 155.054

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1