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ENAMINE-ZINC03244848

 MMsINC code: MMs01326995
Type: Neutral
Formula: C22H17N3OS
SMILES:   S(CC(=O)Nc1ccccc1-c1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C22H17N3OS/c26-21(14-27-22-18-11-5-6-12-19(18)23-15-24-22)25-20-13-7-4-10-17(20)16-8-2-1-3-9-16/h1-13,15H,14H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=100.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.464 g/mol  logS: -7.88989  SlogP: 5.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236929  Sterimol/B1: 2.55713  Sterimol/B2: 2.70123  Sterimol/B3: 3.55687
  Sterimol/B4: 9.52833  Sterimol/L: 17.6138 
 
 Surface and Volume Properties
  Accessible surface: 640.498  Positive charged surface: 358.341  Negative charged surface: 272.834  Volume: 353.75
  Hydrophobic surface: 513.989  Hydrophilic surface: 126.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.