PUBCHEM-ZINC05829551

MMsINC code: MMs03404640

• Type: Neutral
• Formula: C₃H₆O₈S₂
• 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)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-43.2881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.205 g/mol
• logS: 0.37252
• SlogP: -2.9162
• Reactive groups: 0

Topological Properties

• Globularity: 0.177528
• Sterimol/B1: 2.98498
• Sterimol/B2: 3.12306
• Sterimol/B3: 3.27826
• Sterimol/B4: 5.48881
• Sterimol/L: 10.3805

Surface and Volume Properties

• Accessible surface: 342.65
• Positive charged surface: 140.353
• Negative charged surface: 202.297
• Volume: 144.75
• Hydrophobic surface: 43.5136
• Hydrophilic surface: 299.1364

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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