PUBCHEM-ZINC06019434

MMsINC code: MMs03494806

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

Potential Energy
Epot(MMFF94)=-5.63492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.17 g/mol
• logS: 0.42053
• SlogP: -0.4943
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825959
• Sterimol/B1: 2.80548
• Sterimol/B2: 3.03574
• Sterimol/B3: 3.03594
• Sterimol/B4: 3.74691
• Sterimol/L: 11.0226

Surface and Volume Properties

• Accessible surface: 310.365
• Positive charged surface: 165.096
• Negative charged surface: 145.269
• Volume: 122.5
• Hydrophobic surface: 144.151
• Hydrophilic surface: 166.214

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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