NCID-ZINC01711665

MMsINC code: MMs02338639

• Type: Ionized
• Formula: C₃H₂O₅S-2
• SMILES: S(=O)(=O)([O-])\C=C/C(=O)[O-]
• InChI: InChI=1/C3H4O5S/c4-3(5)1-2-9(6,7)8/h1-2H,(H,4,5)(H,6,7,8)/p-2/b2-1+

Potential Energy
Epot(MMFF94)=14.7336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.11 g/mol
• logS: -0.21147
• SlogP: -2.2048
• Reactive groups: 0

Topological Properties

• Globularity: 0.075046
• Sterimol/B1: 2.55413
• Sterimol/B2: 3.03972
• Sterimol/B3: 3.04046
• Sterimol/B4: 3.52427
• Sterimol/L: 9.38491

Surface and Volume Properties

• Accessible surface: 273.003
• Positive charged surface: 60.2764
• Negative charged surface: 212.727
• Volume: 100.75
• Hydrophobic surface: 43.9223
• Hydrophilic surface: 229.0807

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 5
• 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