PUBCHEM-ZINC03200669

MMsINC code: MMs03007502

• Type: Neutral
• Formula: C₆H₈O₃S₂
• 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)

Potential Energy
Epot(MMFF94)=21.4296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.259 g/mol
• logS: -1.71548
• SlogP: 1.04594
• Reactive groups: 0

Topological Properties

• Globularity: 0.0668899
• Sterimol/B1: 2.51423
• Sterimol/B2: 3.38919
• Sterimol/B3: 4.38236
• Sterimol/B4: 4.4522
• Sterimol/L: 9.97511

Surface and Volume Properties

• Accessible surface: 343.426
• Positive charged surface: 151.415
• Negative charged surface: 192.011
• Volume: 151.25
• Hydrophobic surface: 231.902
• Hydrophilic surface: 111.524

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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