NCID-ZINC01602579

MMsINC code: MMs02255404

• Type: Neutral
• Formula: C₅H₁₂O₃S
• SMILES: S(O)(=O)(=O)CC(C)(C)C
• InChI: InChI=1/C5H12O3S/c1-5(2,3)4-9(6,7)8/h4H2,1-3H3,(H,6,7,8)

Potential Energy
Epot(MMFF94)=18.4046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.214 g/mol
• logS: -0.54361
• SlogP: 0.3546
• Reactive groups: 0

Topological Properties

• Globularity: 0.351204
• Sterimol/B1: 2.11647
• Sterimol/B2: 2.37591
• Sterimol/B3: 3.88744
• Sterimol/B4: 4.87332
• Sterimol/L: 9.69375

Surface and Volume Properties

• Accessible surface: 311.652
• Positive charged surface: 180.736
• Negative charged surface: 130.916
• Volume: 135.5
• Hydrophobic surface: 152.922
• Hydrophilic surface: 158.73

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