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NCID-ZINC04896738

 MMsINC code: MMs02413780
Type: Neutral
Formula: C11H14N2O5S
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)/b12-8-

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Potential Energy
Epot(MMFF94)=37.7954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.308 g/mol  logS: -1.35492  SlogP: 1.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037915  Sterimol/B1: 2.07887  Sterimol/B2: 2.94531  Sterimol/B3: 3.0452
  Sterimol/B4: 7.56197  Sterimol/L: 14.7536 
 
 Surface and Volume Properties
  Accessible surface: 506.9  Positive charged surface: 265.333  Negative charged surface: 241.566  Volume: 241.375
  Hydrophobic surface: 271.139  Hydrophilic surface: 235.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02413781
NCID-ZINC04896738