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KEYORGANICS-ZINC01395754

 MMsINC code: MMs02102924
Type: Neutral
Formula: C10H11NO4S
SMILES:   s1ccc(NC(=O)\C=C(/O)\C)c1C(OC)=O
InChI:   InChI=1/C10H11NO4S/c1-6(12)5-8(13)11-7-3-4-16-9(7)10(14)15-2/h3-5,12H,1-2H3,(H,11,13)/b6-5-

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Potential Energy
Epot(MMFF94)=39.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -1.96263  SlogP: 1.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012046  Sterimol/B1: 2.44223  Sterimol/B2: 2.47984  Sterimol/B3: 2.48452
  Sterimol/B4: 7.25396  Sterimol/L: 14.1896 
 
 Surface and Volume Properties
  Accessible surface: 445.048  Positive charged surface: 251.881  Negative charged surface: 193.167  Volume: 207.25
  Hydrophobic surface: 344.045  Hydrophilic surface: 101.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02102926
KEYORGANICS-ZINC01395754


MMs02102927
KEYORGANICS-ZINC01395754


MMs02102925
KEYORGANICS-ZINC01395754


MMs02102928
KEYORGANICS-ZINC01395754