PUBCHEM-ZINC06019705

MMsINC code: MMs03494950

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

Potential Energy
Epot(MMFF94)=8.13054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: -0.9224
• SlogP: -0.1205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0576872
• Sterimol/B1: 2.37831
• Sterimol/B2: 2.37938
• Sterimol/B3: 2.59749
• Sterimol/B4: 3.31122
• Sterimol/L: 11.7851

Surface and Volume Properties

• Accessible surface: 320.147
• Positive charged surface: 176.864
• Negative charged surface: 143.283
• Volume: 129
• Hydrophobic surface: 180.451
• Hydrophilic surface: 139.696

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