PUBCHEM-ZINC05131953

MMsINC code: MMs03206886

• Type: Neutral
• Formula: C₃H₈O₅S
• SMILES: S(O)(=O)(=O)CC(O)CO
• InChI: InChI=1/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=7.43825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.158 g/mol
• logS: 0.79399
• SlogP: -2.3383
• Reactive groups: 0

Topological Properties

• Globularity: 0.125091
• Sterimol/B1: 2.69763
• Sterimol/B2: 2.73419
• Sterimol/B3: 3.61294
• Sterimol/B4: 3.72698
• Sterimol/L: 10.5994

Surface and Volume Properties

• Accessible surface: 302.467
• Positive charged surface: 175.449
• Negative charged surface: 127.018
• Volume: 115.25
• Hydrophobic surface: 91.7405
• Hydrophilic surface: 210.7265

Pharmacophoric Properties

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