PUBCHEM-ZINC06093151

MMsINC code: MMs03539361

• Type: Neutral
• Formula: C₆H₆O₆S₂
• SMILES: S(O)(=O)(=O)c1ccc(S(O)(=O)=O)cc1
• InChI: InChI=1/C6H6O6S2/c7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)

Potential Energy
Epot(MMFF94)=10.1081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 238.24 g/mol
• logS: -1.48502
• SlogP: -0.9514
• Reactive groups: 0

Topological Properties

• Globularity: 0.0546912
• Sterimol/B1: 2.42007
• Sterimol/B2: 2.70969
• Sterimol/B3: 2.87359
• Sterimol/B4: 4.81552
• Sterimol/L: 12.0349

Surface and Volume Properties

• Accessible surface: 370.76
• Positive charged surface: 130.396
• Negative charged surface: 240.365
• Volume: 164.625
• Hydrophobic surface: 130.787
• Hydrophilic surface: 239.973

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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