ALFAAESAR-ZINC04216798

MMsINC code: MMs00024548

• Type: Ionized
• Formula: C₂H₃O₃S-
• SMILES: S(=O)(=O)([O-])C=C
• InChI: InChI=1/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1

Potential Energy
Epot(MMFF94)=10.3552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.109 g/mol
• logS: 0.05441
• SlogP: -0.3249
• Reactive groups: 0

Topological Properties

• Globularity: 0.155385
• Sterimol/B1: 2.58387
• Sterimol/B2: 3.04096
• Sterimol/B3: 3.04103
• Sterimol/B4: 3.33365
• Sterimol/L: 7.87882

Surface and Volume Properties

• Accessible surface: 233.991
• Positive charged surface: 66.2544
• Negative charged surface: 167.737
• Volume: 76.875
• Hydrophobic surface: 76.664
• Hydrophilic surface: 157.327

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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