NCID-ZINC01615364

MMsINC code: MMs02265046

• Type: Neutral
• Formula: C₃H₆O₅S
• SMILES: S(OCC(O)=O)(=O)(=O)C
• InChI: InChI=1/C3H6O5S/c1-9(6,7)8-2-3(4)5/h2H2,1H3,(H,4,5)

Potential Energy
Epot(MMFF94)=13.6205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.142 g/mol
• logS: 0.04789
• SlogP: -0.9528
• Reactive groups: 0

Topological Properties

• Globularity: 0.127068
• Sterimol/B1: 2.20602
• Sterimol/B2: 2.9432
• Sterimol/B3: 3.42357
• Sterimol/B4: 4.40543
• Sterimol/L: 10.0696

Surface and Volume Properties

• Accessible surface: 298.937
• Positive charged surface: 143.68
• Negative charged surface: 155.258
• Volume: 110.5
• Hydrophobic surface: 108.052
• Hydrophilic surface: 190.885

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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