PUBCHEM-ZINC04096823

MMsINC code: MMs03090133

• Type: Ionized
• Formula: C₃H₂O₆S-2
• SMILES: S(=O)(=O)([O-])CC(=O)C(=O)[O-]
• InChI: InChI=1/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2

Potential Energy
Epot(MMFF94)=36.2582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.109 g/mol
• logS: -0.27025
• SlogP: -3.1494
• Reactive groups: 0

Topological Properties

• Globularity: 0.112999
• Sterimol/B1: 2.64771
• Sterimol/B2: 3.0416
• Sterimol/B3: 3.05567
• Sterimol/B4: 3.96774
• Sterimol/L: 9.60205

Surface and Volume Properties

• Accessible surface: 282.542
• Positive charged surface: 74.8564
• Negative charged surface: 207.686
• Volume: 102.375
• Hydrophobic surface: 36.0142
• Hydrophilic surface: 246.5278

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 5
• 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