APOLLO-ZINC00109556

MMsINC code: MMs00042836

• Type: Ionized
• Formula: C₆H₅O₄S₂-
• SMILES: s1c(ccc1S(=O)(=O)C)C(=O)[O-]
• InChI: InChI=1/C6H6O4S2/c1-12(9,10)5-3-2-4(11-5)6(7)8/h2-3H,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=23.8886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.234 g/mol
• logS: -1.87335
• SlogP: -0.4849
• Reactive groups: 0

Topological Properties

• Globularity: 0.0803666
• Sterimol/B1: 2.48041
• Sterimol/B2: 3.26773
• Sterimol/B3: 4.34082
• Sterimol/B4: 4.74581
• Sterimol/L: 11.3802

Surface and Volume Properties

• Accessible surface: 349.603
• Positive charged surface: 118.23
• Negative charged surface: 231.373
• Volume: 150.875
• Hydrophobic surface: 186.296
• Hydrophilic surface: 163.307

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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