PUBCHEM-ZINC04096823

MMsINC code: MMs03090132

• Type: Neutral
• Formula: C₃H₄O₆S
• 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)

Potential Energy
Epot(MMFF94)=-5.85693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.125 g/mol
• logS: 0.06172
• SlogP: -2.0378
• Reactive groups: 0

Topological Properties

• Globularity: 0.0611139
• Sterimol/B1: 2.54287
• Sterimol/B2: 3.04695
• Sterimol/B3: 3.0472
• Sterimol/B4: 3.88258
• Sterimol/L: 10.646

Surface and Volume Properties

• Accessible surface: 297.361
• Positive charged surface: 131.576
• Negative charged surface: 165.785
• Volume: 110.875
• Hydrophobic surface: 38.5101
• Hydrophilic surface: 258.8509

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