NCID-ZINC01718823

MMsINC code: MMs02344094

• Type: Neutral
• Formula: C₆H₆O₆S₂
• SMILES: S(O)(=O)(=O)c1ccccc1S(O)(=O)=O
• InChI: InChI=1/C6H6O6S2/c7-13(8,9)5-3-1-2-4-6(5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)

Potential Energy
Epot(MMFF94)=5.53451 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: 0.0898091
• Sterimol/B1: 2.42132
• Sterimol/B2: 3.2608
• Sterimol/B3: 3.38085
• Sterimol/B4: 6.63112
• Sterimol/L: 9.62894

Surface and Volume Properties

• Accessible surface: 359.536
• Positive charged surface: 140.981
• Negative charged surface: 218.556
• Volume: 161.75
• Hydrophobic surface: 151.466
• Hydrophilic surface: 208.07

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