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ENAMINE-ZINC04241501

 MMsINC code: MMs01536629
Type: Neutral
Formula: C19H19N3OS
SMILES:   S(CC(=O)NCCc1ccccc1)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C19H19N3OS/c1-14-21-17-10-6-5-9-16(17)19(22-14)24-13-18(23)20-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=60.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -5.46131  SlogP: 3.38919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251731  Sterimol/B1: 1.969  Sterimol/B2: 3.61746  Sterimol/B3: 3.61816
  Sterimol/B4: 8.67362  Sterimol/L: 20.2245 
 
 Surface and Volume Properties
  Accessible surface: 627.251  Positive charged surface: 372.523  Negative charged surface: 249.418  Volume: 329.875
  Hydrophobic surface: 515.201  Hydrophilic surface: 112.05
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.