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PUBCHEM-ZINC06045259

 MMsINC code: MMs03511754
Type: Ionized
Formula: C11H15N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC2OC(CO)C(O)C2O)cc1
InChI:   InChI=1/C11H15N2O6S/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,(H-,12,17,18)/q-1/t8-,9+,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.315 g/mol  logS: -0.99693  SlogP: -1.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966004  Sterimol/B1: 2.73202  Sterimol/B2: 4.29911  Sterimol/B3: 4.35425
  Sterimol/B4: 4.68169  Sterimol/L: 14.8061 
 
 Surface and Volume Properties
  Accessible surface: 494.788  Positive charged surface: 274.66  Negative charged surface: 220.128  Volume: 248.125
  Hydrophobic surface: 246.553  Hydrophilic surface: 248.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03511753
PUBCHEM-ZINC06045259