PUBCHEM-ZINC05829963

MMsINC code: MMs03404877

• Type: Neutral
• Formula: C₆H₁₃NO₈S
• SMILES: S(OCC1OC(O)C(N)C(O)C1O)(O)(=O)=O
• InChI: InChI=1/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3+,4-,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=37.0825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.235 g/mol
• logS: 0.8784
• SlogP: -3.9936
• Reactive groups: 0

Topological Properties

• Globularity: 0.130582
• Sterimol/B1: 3.145
• Sterimol/B2: 3.53049
• Sterimol/B3: 4.00757
• Sterimol/B4: 5.3176
• Sterimol/L: 11.9613

Surface and Volume Properties

• Accessible surface: 418.028
• Positive charged surface: 254.512
• Negative charged surface: 163.516
• Volume: 188.125
• Hydrophobic surface: 91.3966
• Hydrophilic surface: 326.6314

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• 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: 1