PUBCHEM-ZINC04095529

MMsINC code: MMs03089392

• Type: Ionized
• Formula: C₆H₁₂NO₈S-
• SMILES: S(=O)(=O)([O-])NC1C(O)C(O)C(OC1O)CO
• InChI: InChI=1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-10.6679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.227 g/mol
• logS: 1.25805
• SlogP: -4.1639
• Reactive groups: 0

Topological Properties

• Globularity: 0.0908604
• Sterimol/B1: 3.09691
• Sterimol/B2: 3.1417
• Sterimol/B3: 4.20499
• Sterimol/B4: 4.83191
• Sterimol/L: 12.4021

Surface and Volume Properties

• Accessible surface: 391.928
• Positive charged surface: 205.122
• Negative charged surface: 186.806
• Volume: 186
• Hydrophobic surface: 111.808
• Hydrophilic surface: 280.12

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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