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NCID-ZINC04896738

 MMsINC code: MMs02413781
Type: Ionized
Formula: C11H12N2O5S-2
SMILES:   S(=O)(=O)([O-])c1ccc(N\N=C(\CCC(=O)[O-])/C)cc1
InChI:   InChI=1/C11H14N2O5S/c1-8(2-7-11(14)15)12-13-9-3-5-10(6-4-9)19(16,17)18/h3-6,13H,2,7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b12-8-

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Potential Energy
Epot(MMFF94)=53.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.292 g/mol  logS: -1.68689  SlogP: -0.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371057  Sterimol/B1: 2.28076  Sterimol/B2: 3.04806  Sterimol/B3: 3.09719
  Sterimol/B4: 6.91406  Sterimol/L: 14.5809 
 
 Surface and Volume Properties
  Accessible surface: 491.682  Positive charged surface: 210.929  Negative charged surface: 280.753  Volume: 236.375
  Hydrophobic surface: 265.071  Hydrophilic surface: 226.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02413780
NCID-ZINC04896738