NCID-ZINC05052354

MMsINC code: MMs02433872

• Type: Neutral
• Formula: C₆H₁₄O₁₁S₂
• SMILES: S(O)(=O)(=O)C(O)C(OC(OC)C(S(O)(=O)=O)O)CO
• InChI: InChI=1/C6H14O11S2/c1-16-6(5(9)19(13,14)15)17-3(2-7)4(8)18(10,11)12/h3-9H,2H2,1H3,(H,10,11,12)(H,13,14,15)/t3-,4-,5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=77.8148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.299 g/mol
• logS: 1.04851
• SlogP: -4.3826
• Reactive groups: 0

Topological Properties

• Globularity: 0.150568
• Sterimol/B1: 2.22752
• Sterimol/B2: 3.13316
• Sterimol/B3: 4.22204
• Sterimol/B4: 7.16729
• Sterimol/L: 12.9775

Surface and Volume Properties

• Accessible surface: 451.985
• Positive charged surface: 254.796
• Negative charged surface: 197.189
• Volume: 224.375
• Hydrophobic surface: 126.502
• Hydrophilic surface: 325.483

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1