PUBCHEM-ZINC05113847

MMsINC code: MMs03201962

• Type: Ionized
• Formula: C₆H₁₂O₆S₄-2
• SMILES: S(=O)(=O)([O-])CCCSSCCCS(=O)(=O)[O-]
• InChI: InChI=1/C6H14O6S4/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12/h1-6H2,(H,7,8,9)(H,10,11,12)/p-2

Potential Energy
Epot(MMFF94)=9.58343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.42 g/mol
• logS: -2.2739
• SlogP: 0.2384
• Reactive groups: 1

Topological Properties

• Globularity: 0.0613015
• Sterimol/B1: 3.20852
• Sterimol/B2: 3.54718
• Sterimol/B3: 3.79702
• Sterimol/B4: 3.96254
• Sterimol/L: 15.9201

Surface and Volume Properties

• Accessible surface: 483.768
• Positive charged surface: 178.861
• Negative charged surface: 304.907
• Volume: 226.875
• Hydrophobic surface: 180.407
• Hydrophilic surface: 303.361

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• 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