PUBCHEM-ZINC05131953

MMsINC code: MMs03206887

• Type: Ionized
• Formula: C₃H₇O₅S-
• 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)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=2.72548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.15 g/mol
• logS: 0.72247
• SlogP: -2.1152
• Reactive groups: 0

Topological Properties

• Globularity: 0.168357
• Sterimol/B1: 2.60967
• Sterimol/B2: 2.81926
• Sterimol/B3: 3.42814
• Sterimol/B4: 3.86959
• Sterimol/L: 9.67425

Surface and Volume Properties

• Accessible surface: 284.287
• Positive charged surface: 134.596
• Negative charged surface: 149.691
• Volume: 112
• Hydrophobic surface: 103.81
• Hydrophilic surface: 180.477

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 3
• 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