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ASINEX-ZINC04998004

 MMsINC code: MMs00427289
Type: Neutral
Formula: C11H10N2O4S
SMILES:   s1ccc(C)c1\C=C/1\NC(=O)N(CC(O)=O)C\1=O
InChI:   InChI=1/C11H10N2O4S/c1-6-2-3-18-8(6)4-7-10(16)13(5-9(14)15)11(17)12-7/h2-4H,5H2,1H3,(H,12,17)(H,14,15)/b7-4+

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Potential Energy
Epot(MMFF94)=34.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.277 g/mol  logS: -2.33674  SlogP: 1.03382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109882  Sterimol/B1: 2.36341  Sterimol/B2: 3.62454  Sterimol/B3: 5.01387
  Sterimol/B4: 5.36922  Sterimol/L: 12.6856 
 
 Surface and Volume Properties
  Accessible surface: 452.21  Positive charged surface: 244.886  Negative charged surface: 207.324  Volume: 220.125
  Hydrophobic surface: 257.552  Hydrophilic surface: 194.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00427290
ASINEX-ZINC04998004