PUBCHEM-ZINC04228282

MMsINC code: MMs03104087

• Type: Neutral
• Formula: C₂H₄O₄S
• SMILES: S(O)(=O)(=O)CC=O
• InChI: InChI=1/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)

Potential Energy
Epot(MMFF94)=-14.9488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.116 g/mol
• logS: 0.35636
• SlogP: -1.4926
• Reactive groups: 1

Topological Properties

• Globularity: 0.184743
• Sterimol/B1: 2.37587
• Sterimol/B2: 2.53417
• Sterimol/B3: 3.59813
• Sterimol/B4: 3.82359
• Sterimol/L: 8.65707

Surface and Volume Properties

• Accessible surface: 251.643
• Positive charged surface: 122.021
• Negative charged surface: 129.623
• Volume: 84.5
• Hydrophobic surface: 64.1541
• Hydrophilic surface: 187.4889

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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