SIAL-ZINC04545942

MMsINC code: MMs03922033

• 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)=-8.37541 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: 0.213489
• Sterimol/B1: 3.69889
• Sterimol/B2: 3.74675
• Sterimol/B3: 4.17362
• Sterimol/B4: 6.4496
• Sterimol/L: 12.6906

Surface and Volume Properties

• Accessible surface: 465.419
• Positive charged surface: 249.361
• Negative charged surface: 216.058
• Volume: 221.625
• Hydrophobic surface: 80.4274
• Hydrophilic surface: 384.9916

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