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ENAMINE-ZINC06227231

 MMsINC code: MMs01659939
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1cccc1C(=O)N1N=C(CC1c1ccccc1O)c1ccncc1
InChI:   InChI=1/C19H15N3O2S/c23-17-5-2-1-4-14(17)16-12-15(13-7-9-20-10-8-13)21-22(16)19(24)18-6-3-11-25-18/h1-11,16,23H,12H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=97.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -3.7162  SlogP: 3.9357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131695  Sterimol/B1: 2.43695  Sterimol/B2: 5.08051  Sterimol/B3: 5.48667
  Sterimol/B4: 8.37234  Sterimol/L: 13.7858 
 
 Surface and Volume Properties
  Accessible surface: 572.919  Positive charged surface: 333.964  Negative charged surface: 238.955  Volume: 320.875
  Hydrophobic surface: 481.198  Hydrophilic surface: 91.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.