NCID-ZINC01558390

MMsINC code: MMs02221365

• Type: Neutral
• Formula: C₄H₈O₄S
• SMILES: S(O)(=O)(=O)C(C(=O)C)C
• InChI: InChI=1/C4H8O4S/c1-3(5)4(2)9(6,7)8/h4H,1-2H3,(H,6,7,8)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=-8.29628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.17 g/mol
• logS: -0.27701
• SlogP: -0.714
• Reactive groups: 0

Topological Properties

• Globularity: 0.168449
• Sterimol/B1: 2.02297
• Sterimol/B2: 3.02171
• Sterimol/B3: 3.1449
• Sterimol/B4: 5.45794
• Sterimol/L: 9.49787

Surface and Volume Properties

• Accessible surface: 301.257
• Positive charged surface: 151.923
• Negative charged surface: 149.333
• Volume: 119.625
• Hydrophobic surface: 137.418
• Hydrophilic surface: 163.839

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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