NCID-ZINC04897054

MMsINC code: MMs02414081

• Type: Neutral
• Formula: C₈H₁₆O₁₀S₃
• SMILES: S(OC1C(O)C(O)C(OC1OC)CSS(O)(=O)=O)(=O)(=O)C
• InChI: InChI=1/C8H16O10S3/c1-16-8-7(18-20(2,11)12)6(10)5(9)4(17-8)3-19-21(13,14)15/h4-10H,3H2,1-2H3,(H,13,14,15)/t4-,5+,6+,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=57.5897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.404 g/mol
• logS: -0.99039
• SlogP: -2.6054
• Reactive groups: 0

Topological Properties

• Globularity: 0.153375
• Sterimol/B1: 2.12357
• Sterimol/B2: 2.96788
• Sterimol/B3: 4.32611
• Sterimol/B4: 7.1507
• Sterimol/L: 13.9624

Surface and Volume Properties

• Accessible surface: 495.605
• Positive charged surface: 256.843
• Negative charged surface: 238.762
• Volume: 263
• Hydrophobic surface: 186.422
• Hydrophilic surface: 309.183

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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