PUBCHEM-ZINC03869286

MMsINC code: MMs03078408

• Type: Ionized
• Formula: C₃H₂O₅S-2
• SMILES: S(=O)([O-])CC(=O)C(=O)[O-]
• InChI: InChI=1/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=41.4303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.11 g/mol
• logS: -0.41973
• SlogP: -2.8155
• Reactive groups: 0

Topological Properties

• Globularity: 0.125349
• Sterimol/B1: 2.55227
• Sterimol/B2: 2.73436
• Sterimol/B3: 3.22818
• Sterimol/B4: 3.65776
• Sterimol/L: 9.73009

Surface and Volume Properties

• Accessible surface: 275.119
• Positive charged surface: 90.1625
• Negative charged surface: 184.957
• Volume: 99.25
• Hydrophobic surface: 63.4035
• Hydrophilic surface: 211.7155

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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