PUBCHEM-ZINC06293249

MMsINC code: MMs03660751

• Type: Ionized
• Formula: C₆H₆O₈S-2
• 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)/p-2/t3-,5+/m1/s1

Potential Energy
Epot(MMFF94)=28.1397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 238.172 g/mol
• logS: -0.73199
• SlogP: -3.1433
• Reactive groups: 0

Topological Properties

• Globularity: 0.120612
• Sterimol/B1: 2.47158
• Sterimol/B2: 2.55059
• Sterimol/B3: 3.77616
• Sterimol/B4: 5.10832
• Sterimol/L: 12.2735

Surface and Volume Properties

• Accessible surface: 373.287
• Positive charged surface: 143.009
• Negative charged surface: 230.277
• Volume: 163.25
• Hydrophobic surface: 89.9013
• Hydrophilic surface: 283.3857

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 5
• 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