PUBCHEM-ZINC05828250

MMsINC code: MMs03403796

• Type: Neutral
• Formula: C₃H₈O₆S
• SMILES: S(OC(CO)CO)(O)(=O)=O
• InChI: InChI=1/C3H8O6S/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H,6,7,8)

Potential Energy
Epot(MMFF94)=16.1866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.157 g/mol
• logS: 0.53943
• SlogP: -2.4067
• Reactive groups: 0

Topological Properties

• Globularity: 0.18816
• Sterimol/B1: 2.55668
• Sterimol/B2: 2.56513
• Sterimol/B3: 3.52326
• Sterimol/B4: 4.85679
• Sterimol/L: 9.25729

Surface and Volume Properties

• Accessible surface: 314.909
• Positive charged surface: 202.237
• Negative charged surface: 112.671
• Volume: 119
• Hydrophobic surface: 97.1028
• Hydrophilic surface: 217.8062

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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