NCID-ZINC05882522

MMsINC code: MMs02508949

• Type: Neutral
• Formula: C₅H₁₀O₁₀S₂
• SMILES: S(OC1C(OS(O)(=O)=O)COCC1O)(O)(=O)=O
• InChI: InChI=1/C5H10O10S2/c6-3-1-13-2-4(14-16(7,8)9)5(3)15-17(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)/t3-,4+,5-/m0/s1

Potential Energy
Epot(MMFF94)=19.1921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.257 g/mol
• logS: -0.2297
• SlogP: -3.3779
• Reactive groups: 0

Topological Properties

• Globularity: 0.172777
• Sterimol/B1: 2.39076
• Sterimol/B2: 3.28367
• Sterimol/B3: 3.89521
• Sterimol/B4: 7.29482
• Sterimol/L: 10.8037

Surface and Volume Properties

• Accessible surface: 406.639
• Positive charged surface: 218.366
• Negative charged surface: 188.273
• Volume: 186.125
• Hydrophobic surface: 112.893
• Hydrophilic surface: 293.746

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1