PUBCHEM-ZINC05834516

MMsINC code: MMs03407254

• Type: Neutral
• Formula: C₆H₈O₉S
• SMILES: S(OC1C(O)C=C(OC1O)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1

Potential Energy
Epot(MMFF94)=18.453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 256.187 g/mol
• logS: -0.07821
• SlogP: -2.7133
• Reactive groups: 0

Topological Properties

• Globularity: 0.103597
• Sterimol/B1: 3.01081
• Sterimol/B2: 3.31545
• Sterimol/B3: 3.49202
• Sterimol/B4: 5.56684
• Sterimol/L: 12.3378

Surface and Volume Properties

• Accessible surface: 394.903
• Positive charged surface: 214.388
• Negative charged surface: 180.515
• Volume: 172.625
• Hydrophobic surface: 61.0649
• Hydrophilic surface: 333.8381

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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