PUBCHEM-ZINC05298693

MMsINC code: MMs03235363

• Type: Neutral
• Formula: C₄H₈O₂S
• SMILES: SC(C(O)=O)(C)C
• InChI: InChI=1/C4H8O2S/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

Potential Energy
Epot(MMFF94)=18.9594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: -1.22926
• SlogP: 0.7794
• Reactive groups: 1

Topological Properties

• Globularity: 0.46789
• Sterimol/B1: 2.37507
• Sterimol/B2: 2.40326
• Sterimol/B3: 4.5314
• Sterimol/B4: 4.87417
• Sterimol/L: 8.17202

Surface and Volume Properties

• Accessible surface: 279.272
• Positive charged surface: 154.212
• Negative charged surface: 125.06
• Volume: 110.875
• Hydrophobic surface: 112.84
• Hydrophilic surface: 166.432

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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