SIAL-ZINC04545940

MMsINC code: MMs03922029

• Type: Neutral
• Formula: C₆H₁₃NO₁₁S₂
• SMILES: S(O)(=O)(=O)NC1C(OS(O)(=O)=O)C(O)C(OC1O)CO
• InChI: InChI=1/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=5.58684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.298 g/mol
• logS: 0.85192
• SlogP: -5.1256
• Reactive groups: 0

Topological Properties

• Globularity: 0.178927
• Sterimol/B1: 3.09167
• Sterimol/B2: 3.44129
• Sterimol/B3: 4.19997
• Sterimol/B4: 6.84172
• Sterimol/L: 12.5694

Surface and Volume Properties

• Accessible surface: 460.552
• Positive charged surface: 257.427
• Negative charged surface: 203.125
• Volume: 223.875
• Hydrophobic surface: 88.4906
• Hydrophilic surface: 372.0614

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0