PUBCHEM-ZINC05860433

MMsINC code: MMs03421794

• Type: Ionized
• Formula: C₅H₁₁O₆S₂-
• SMILES: S(=O)(=O)([O-])CCCS(OCC)(=O)=O
• InChI: InChI=1/C5H12O6S2/c1-2-11-13(9,10)5-3-4-12(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=-1.51945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 231.269 g/mol
• logS: -0.57732
• SlogP: -0.712
• Reactive groups: 1

Topological Properties

• Globularity: 0.0549562
• Sterimol/B1: 2.25759
• Sterimol/B2: 3.07609
• Sterimol/B3: 3.07789
• Sterimol/B4: 4.19065
• Sterimol/L: 14.1295

Surface and Volume Properties

• Accessible surface: 409.305
• Positive charged surface: 198.217
• Negative charged surface: 211.088
• Volume: 172.75
• Hydrophobic surface: 200.364
• Hydrophilic surface: 208.941

Pharmacophoric Properties

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