PUBCHEM-ZINC05834516

MMsINC code: MMs03407255

• Type: Ionized
• Formula: C₆H₆O₉S-2
• 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)/p-2/t2-,4+,6+/m0/s1

Potential Energy
Epot(MMFF94)=11.6933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 254.171 g/mol
• logS: -0.41018
• SlogP: -3.8249
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767845
• Sterimol/B1: 2.65539
• Sterimol/B2: 2.74261
• Sterimol/B3: 3.3548
• Sterimol/B4: 5.75291
• Sterimol/L: 12.2915

Surface and Volume Properties

• Accessible surface: 380.334
• Positive charged surface: 131.784
• Negative charged surface: 248.55
• Volume: 167.875
• Hydrophobic surface: 67.6525
• Hydrophilic surface: 312.6815

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 5
• 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: 0