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IBS-ZINC02297103

 MMsINC code: MMs01826629
Type: Neutral
Formula: C12H11NO3S
SMILES:   S(\C(\Nc1ccccc1)=C\1/C(=O)COC/1=O)C
InChI:   InChI=1/C12H11NO3S/c1-17-11(10-9(14)7-16-12(10)15)13-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3/b11-10-

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Potential Energy
Epot(MMFF94)=64.5772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.29 g/mol  logS: -3.6985  SlogP: 1.799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209335  Sterimol/B1: 2.50605  Sterimol/B2: 3.77257  Sterimol/B3: 3.97491
  Sterimol/B4: 7.484  Sterimol/L: 11.4118 
 
 Surface and Volume Properties
  Accessible surface: 434.755  Positive charged surface: 243.259  Negative charged surface: 191.496  Volume: 224.125
  Hydrophobic surface: 297.84  Hydrophilic surface: 136.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.