PUBCHEM-ZINC05965636

MMsINC code: MMs03465725

• Type: Neutral
• Formula: C₅H₁₃NO₆S₂
• SMILES: S(O)(=O)(=O)CCN(CCS(O)(=O)=O)C
• InChI: InChI=1/C5H13NO6S2/c1-6(2-4-13(7,8)9)3-5-14(10,11)12/h2-5H2,1H3,(H,7,8,9)(H,10,11,12)

Potential Energy
Epot(MMFF94)=-9.76007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.292 g/mol
• logS: 0.47047
• SlogP: -2.4376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0623116
• Sterimol/B1: 1.98147
• Sterimol/B2: 3.12886
• Sterimol/B3: 3.18881
• Sterimol/B4: 5.52211
• Sterimol/L: 14.4957

Surface and Volume Properties

• Accessible surface: 418.794
• Positive charged surface: 229.068
• Negative charged surface: 189.726
• Volume: 183.75
• Hydrophobic surface: 170.338
• Hydrophilic surface: 248.456

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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