NCID-ZINC01764592

MMsINC code: MMs02369054

• Type: Neutral
• Formula: C₄H₈O₄S
• SMILES: S(O)(=O)(=O)CCC(=O)C
• InChI: InChI=1/C4H8O4S/c1-4(5)2-3-9(6,7)8/h2-3H2,1H3,(H,6,7,8)

Potential Energy
Epot(MMFF94)=-7.90911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.17 g/mol
• logS: 0.16828
• SlogP: -0.7124
• Reactive groups: 1

Topological Properties

• Globularity: 0.0789949
• Sterimol/B1: 2.71074
• Sterimol/B2: 3.0465
• Sterimol/B3: 3.04784
• Sterimol/B4: 3.62938
• Sterimol/L: 10.8679

Surface and Volume Properties

• Accessible surface: 314.396
• Positive charged surface: 162.554
• Negative charged surface: 151.842
• Volume: 122.25
• Hydrophobic surface: 152.149
• Hydrophilic surface: 162.247

Pharmacophoric Properties

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