PUBCHEM-ZINC05131980

MMsINC code: MMs03206919

• Type: Neutral
• Formula: C₆H₁₂O₉S
• SMILES: S(OCC(O)C(O)C(O)C(O)C=O)(O)(=O)=O
• InChI: InChI=1/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1

Potential Energy
Epot(MMFF94)=43.458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.219 g/mol
• logS: 0.91196
• SlogP: -4.1174
• Reactive groups: 1

Topological Properties

• Globularity: 0.0849825
• Sterimol/B1: 2.87228
• Sterimol/B2: 3.02392
• Sterimol/B3: 3.33996
• Sterimol/B4: 3.4197
• Sterimol/L: 14.0085

Surface and Volume Properties

• Accessible surface: 414.962
• Positive charged surface: 218.541
• Negative charged surface: 196.42
• Volume: 187
• Hydrophobic surface: 86.3533
• Hydrophilic surface: 328.6087

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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: 0
• Oprea's lead like rule: 0