PUBCHEM-ZINC06883103

MMsINC code: MMs03887105

• Type: Ionized
• Formula: C₅H₉O₂S-
• SMILES: S(=O)([O-])C(C=C)(C)C
• InChI: InChI=1/C5H10O2S/c1-4-5(2,3)8(6)7/h4H,1H2,2-3H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=24.9575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.191 g/mol
• logS: -0.98274
• SlogP: 0.8301
• Reactive groups: 0

Topological Properties

• Globularity: 0.47685
• Sterimol/B1: 2.11697
• Sterimol/B2: 3.83032
• Sterimol/B3: 4.11001
• Sterimol/B4: 4.55763
• Sterimol/L: 8.35687

Surface and Volume Properties

• Accessible surface: 296.126
• Positive charged surface: 164.57
• Negative charged surface: 131.555
• Volume: 124.75
• Hydrophobic surface: 164.57
• Hydrophilic surface: 131.556

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