PUBCHEM-ZINC05829551

MMsINC code: MMs03404641

• Type: Ionized
• Formula: C₃H₃O₈S₂-3
• SMILES: S(=O)(=O)([O-])C(C(=O)[O-])CS(=O)(=O)[O-]
• InChI: InChI=1/C3H6O8S2/c4-3(5)2(13(9,10)11)1-12(6,7)8/h2H,1H2,(H,4,5)(H,6,7,8)(H,9,10,11)/p-3/t2-/m0/s1

Potential Energy
Epot(MMFF94)=21.0058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 231.181 g/mol
• logS: -0.03097
• SlogP: -3.8047
• Reactive groups: 0

Topological Properties

• Globularity: 0.26504
• Sterimol/B1: 2.73363
• Sterimol/B2: 3.42376
• Sterimol/B3: 3.87739
• Sterimol/B4: 4.66154
• Sterimol/L: 9.88577

Surface and Volume Properties

• Accessible surface: 327.504
• Positive charged surface: 53.1942
• Negative charged surface: 274.309
• Volume: 135.375
• Hydrophobic surface: 35.4588
• Hydrophilic surface: 292.0452

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 8
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1