PUBCHEM-ZINC02017826

MMsINC code: MMs02853547

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

Potential Energy
Epot(MMFF94)=21.4803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: -1.36769
• SlogP: -0.1205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779036
• Sterimol/B1: 2.32971
• Sterimol/B2: 2.9525
• Sterimol/B3: 2.95393
• Sterimol/B4: 3.27001
• Sterimol/L: 11.2897

Surface and Volume Properties

• Accessible surface: 325.488
• Positive charged surface: 181.347
• Negative charged surface: 144.141
• Volume: 126.5
• Hydrophobic surface: 173.502
• Hydrophilic surface: 151.986

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