PUBCHEM-ZINC05761740

MMsINC code: MMs03375079

• Type: Ionized
• Formula: C₂H₄O₆S₂-2
• SMILES: S(=O)(=O)([O-])C(S(=O)(=O)[O-])C
• InChI: InChI=1/C2H6O6S2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H,3,4,5)(H,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=18.6206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.18 g/mol
• logS: 0.01738
• SlogP: -1.5772
• Reactive groups: 0

Topological Properties

• Globularity: 0.345849
• Sterimol/B1: 2.03825
• Sterimol/B2: 3.01411
• Sterimol/B3: 3.33358
• Sterimol/B4: 5.48535
• Sterimol/L: 8.69251

Surface and Volume Properties

• Accessible surface: 288.12
• Positive charged surface: 72.0594
• Negative charged surface: 216.06
• Volume: 113.25
• Hydrophobic surface: 62.2548
• Hydrophilic surface: 225.8652

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• 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