PUBCHEM-ZINC04522845

MMsINC code: MMs03128085

• Type: Ionized
• Formula: C₆H₁₂O₂S
• SMILES: S(=[CH]C(OCC)=O)(C)C
• InChI: InChI=1/C6H12O2S/c1-4-8-6(7)5-9(2)3/h5H,4H2,1-3H3

Potential Energy
Epot(MMFF94)=-26.5575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -1.16896
• SlogP: 0.58919
• Reactive groups: 0

Topological Properties

• Globularity: 0.0723791
• Sterimol/B1: 2.25247
• Sterimol/B2: 3.78983
• Sterimol/B3: 3.79048
• Sterimol/B4: 3.92975
• Sterimol/L: 12.0304

Surface and Volume Properties

• Accessible surface: 364.467
• Positive charged surface: 235.369
• Negative charged surface: 129.098
• Volume: 148.375
• Hydrophobic surface: 257.704
• Hydrophilic surface: 106.763

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1