PUBCHEM-ZINC05159710

MMsINC code: MMs03215495

• Type: Ionized
• Formula: C₃H₅O₄S-
• SMILES: S(=O)(=O)([O-])CC(=O)C
• InChI: InChI=1/C3H6O4S/c1-3(4)2-8(5,6)7/h2H2,1H3,(H,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=-1.08572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.135 g/mol
• logS: -0.02132
• SlogP: -0.8794
• Reactive groups: 1

Topological Properties

• Globularity: 0.227057
• Sterimol/B1: 2.81894
• Sterimol/B2: 3.04399
• Sterimol/B3: 3.50206
• Sterimol/B4: 3.97108
• Sterimol/L: 8.91285

Surface and Volume Properties

• Accessible surface: 266.124
• Positive charged surface: 107.001
• Negative charged surface: 159.122
• Volume: 99.875
• Hydrophobic surface: 113.318
• Hydrophilic surface: 152.806

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