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PUBCHEM-ZINC06045259

 MMsINC code: MMs03511753
Type: Neutral
Formula: C11H16N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(NC2OC(CO)C(O)C2O)cc1
InChI:   InChI=1/C11H16N2O6S/c12-20(17,18)7-3-1-6(2-4-7)13-11-10(16)9(15)8(5-14)19-11/h1-4,8-11,13-16H,5H2,(H2,12,17,18)/t8-,9+,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=61.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.323 g/mol  logS: -0.97254  SlogP: -1.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799648  Sterimol/B1: 3.06307  Sterimol/B2: 3.97316  Sterimol/B3: 4.23572
  Sterimol/B4: 4.5259  Sterimol/L: 15.0995 
 
 Surface and Volume Properties
  Accessible surface: 514.971  Positive charged surface: 320.588  Negative charged surface: 194.384  Volume: 248.75
  Hydrophobic surface: 217.951  Hydrophilic surface: 297.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03511754
PUBCHEM-ZINC06045259