NCID-ZINC05368832

MMsINC code: MMs02455093

• Type: Neutral
• Formula: C₂H₄O₈S₂
• SMILES: S(O)(=O)(=O)C(S(O)(=O)=O)C(O)=O
• InChI: InChI=1/C2H4O8S2/c3-1(4)2(11(5,6)7)12(8,9)10/h2H,(H,3,4)(H,5,6,7)(H,8,9,10)

Potential Energy
Epot(MMFF94)=-56.0779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.178 g/mol
• logS: 0.49179
• SlogP: -2.9587
• Reactive groups: 0

Topological Properties

• Globularity: 0.223944
• Sterimol/B1: 2.53776
• Sterimol/B2: 3.66881
• Sterimol/B3: 4.03216
• Sterimol/B4: 4.39157
• Sterimol/L: 9.10027

Surface and Volume Properties

• Accessible surface: 311.693
• Positive charged surface: 129.825
• Negative charged surface: 181.868
• Volume: 125.875
• Hydrophobic surface: 18.3014
• Hydrophilic surface: 293.3916

Pharmacophoric Properties

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