PUBCHEM-ZINC03200669

MMsINC code: MMs03007503

• Type: Ionized
• Formula: C₆H₇O₃S₂-
• SMILES: s1c(C)c(S(=O)(=O)[O-])cc1C
• InChI: InChI=1/C6H8O3S2/c1-4-3-6(5(2)10-4)11(7,8)9/h3H,1-2H3,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=18.8452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.251 g/mol
• logS: -1.787
• SlogP: 1.26904
• Reactive groups: 0

Topological Properties

• Globularity: 0.067751
• Sterimol/B1: 3.04736
• Sterimol/B2: 3.05721
• Sterimol/B3: 3.89308
• Sterimol/B4: 5.05285
• Sterimol/L: 9.44563

Surface and Volume Properties

• Accessible surface: 337.362
• Positive charged surface: 128.788
• Negative charged surface: 208.575
• Volume: 150.875
• Hydrophobic surface: 233.234
• Hydrophilic surface: 104.128

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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