PUBCHEM-ZINC03075436

MMsINC code: MMs02990035

• Type: Neutral
• Formula: C₆H₁₄O₃S
• SMILES: S(O)(=O)(=O)CCC(C)(C)C
• InChI: InChI=1/C6H14O3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H,7,8,9)

Potential Energy
Epot(MMFF94)=13.8492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.241 g/mol
• logS: -1.68573
• SlogP: 0.7447
• Reactive groups: 0

Topological Properties

• Globularity: 0.227425
• Sterimol/B1: 2.24768
• Sterimol/B2: 2.37445
• Sterimol/B3: 4.04625
• Sterimol/B4: 4.87478
• Sterimol/L: 10.8795

Surface and Volume Properties

• Accessible surface: 348.244
• Positive charged surface: 196.654
• Negative charged surface: 151.59
• Volume: 154.625
• Hydrophobic surface: 168.316
• Hydrophilic surface: 179.928

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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