PUBCHEM-ZINC06883103

MMsINC code: MMs03887104

• Type: Neutral
• Formula: C₅H₁₀O₂S
• SMILES: [SH](=O)(=O)C(C=C)(C)C
• InChI: InChI=1/C5H10O2S/c1-4-5(2,3)8(6)7/h4,8H,1H2,2-3H3

Potential Energy
Epot(MMFF94)=42.2717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: -1.46369
• SlogP: 0.5624
• Reactive groups: 0

Topological Properties

• Globularity: 0.545987
• Sterimol/B1: 2.41303
• Sterimol/B2: 3.1625
• Sterimol/B3: 4.8032
• Sterimol/B4: 4.80707
• Sterimol/L: 7.92633

Surface and Volume Properties

• Accessible surface: 294.467
• Positive charged surface: 157.948
• Negative charged surface: 136.519
• Volume: 124.125
• Hydrophobic surface: 152.228
• Hydrophilic surface: 142.239

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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