PUBCHEM-ZINC06491855

MMsINC code: MMs03765491

• Type: Ionized
• Formula: C₃H₇O₄S-
• SMILES: S(=O)(=O)([O-])C(CO)C
• InChI: InChI=1/C3H8O4S/c1-3(2-4)8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=6.08689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.151 g/mol
• logS: 0.19272
• SlogP: -1.0876
• Reactive groups: 0

Topological Properties

• Globularity: 0.267213
• Sterimol/B1: 2.24564
• Sterimol/B2: 3.05666
• Sterimol/B3: 3.32801
• Sterimol/B4: 4.94267
• Sterimol/L: 8.35738

Surface and Volume Properties

• Accessible surface: 271.012
• Positive charged surface: 131.388
• Negative charged surface: 139.624
• Volume: 105.875
• Hydrophobic surface: 104.322
• Hydrophilic surface: 166.69

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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