PUBCHEM-ZINC06293275

MMsINC code: MMs03660792

• Type: Neutral
• Formula: C₆H₈O₈S
• SMILES: S(OC1COC(=CC1O)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m1/s1

Potential Energy
Epot(MMFF94)=10.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 240.188 g/mol
• logS: -0.40002
• SlogP: -2.0317
• Reactive groups: 0

Topological Properties

• Globularity: 0.077125
• Sterimol/B1: 2.55453
• Sterimol/B2: 2.59445
• Sterimol/B3: 4.16177
• Sterimol/B4: 5.62889
• Sterimol/L: 12.2632

Surface and Volume Properties

• Accessible surface: 380.525
• Positive charged surface: 202.77
• Negative charged surface: 177.755
• Volume: 167.25
• Hydrophobic surface: 82.5359
• Hydrophilic surface: 297.9891

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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