NCID-ZINC05882533

MMsINC code: MMs02508953

• 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)=13.63 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: 0.113826
• Sterimol/B1: 2.3044
• Sterimol/B2: 3.29494
• Sterimol/B3: 3.44521
• Sterimol/B4: 7.56783
• Sterimol/L: 11.5248

Surface and Volume Properties

• Accessible surface: 408.3
• Positive charged surface: 213.668
• Negative charged surface: 194.632
• Volume: 187.625
• Hydrophobic surface: 110.541
• Hydrophilic surface: 297.759

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