PUBCHEM-ZINC05850967

MMsINC code: MMs03416720

• Type: Neutral
• Formula: C₆H₁₀O₉S
• SMILES: S(OC1C(O)CC(OC1O)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C6H10O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h2-4,6-7,10H,1H2,(H,8,9)(H,11,12,13)/t2-,3-,4+,6+/m0/s1

Potential Energy
Epot(MMFF94)=25.3928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.203 g/mol
• logS: 0.16961
• SlogP: -2.8385
• Reactive groups: 0

Topological Properties

• Globularity: 0.110429
• Sterimol/B1: 2.90434
• Sterimol/B2: 3.2434
• Sterimol/B3: 3.53288
• Sterimol/B4: 5.51885
• Sterimol/L: 12.7271

Surface and Volume Properties

• Accessible surface: 399.051
• Positive charged surface: 229.031
• Negative charged surface: 170.02
• Volume: 177.375
• Hydrophobic surface: 82.9217
• Hydrophilic surface: 316.1293

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: 1