PUBCHEM-ZINC06186730

MMsINC code: MMs03587820

• Type: Neutral
• Formula: C₅H₁₂O₂S
• SMILES: S(O)(=O)CC(C)(C)C
• InChI: InChI=1/C5H12O2S/c1-5(2,3)4-8(6)7/h4H2,1-3H3,(H,6,7)

Potential Energy
Epot(MMFF94)=30.1829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.215 g/mol
• logS: -0.69309
• SlogP: 0.6885
• Reactive groups: 0

Topological Properties

• Globularity: 0.34598
• Sterimol/B1: 1.99656
• Sterimol/B2: 2.97528
• Sterimol/B3: 3.70384
• Sterimol/B4: 4.78387
• Sterimol/L: 9.66348

Surface and Volume Properties

• Accessible surface: 306.254
• Positive charged surface: 204.865
• Negative charged surface: 101.39
• Volume: 130.5
• Hydrophobic surface: 156.893
• Hydrophilic surface: 149.361

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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