NCID-ZINC05340116

MMsINC code: MMs02452832

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-41.9605 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: 0.174821
• Sterimol/B1: 3.0749
• Sterimol/B2: 3.094
• Sterimol/B3: 3.29569
• Sterimol/B4: 5.44584
• Sterimol/L: 10.3879

Surface and Volume Properties

• Accessible surface: 344.577
• Positive charged surface: 143.723
• Negative charged surface: 200.855
• Volume: 143.75
• Hydrophobic surface: 44.4055
• Hydrophilic surface: 300.1715

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