PUBCHEM-ZINC04228282

MMsINC code: MMs03104088

• Type: Ionized
• Formula: C₂H₃O₄S-
• SMILES: S(=O)(=O)([O-])CC=O
• InChI: InChI=1/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=-5.51568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 123.108 g/mol
• logS: 0.28484
• SlogP: -1.2695
• Reactive groups: 1

Topological Properties

• Globularity: 0.261015
• Sterimol/B1: 2.3101
• Sterimol/B2: 2.5812
• Sterimol/B3: 3.44696
• Sterimol/B4: 3.72639
• Sterimol/L: 8.34005

Surface and Volume Properties

• Accessible surface: 240.847
• Positive charged surface: 91.6941
• Negative charged surface: 149.153
• Volume: 82.125
• Hydrophobic surface: 62.5026
• Hydrophilic surface: 178.3444

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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