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ENAMINE-ZINC03246403

 MMsINC code: MMs01327947
Type: Neutral
Formula: C19H19N3OS
SMILES:   S(CC(=O)NCCCc1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C19H19N3OS/c23-18(20-12-6-9-15-7-2-1-3-8-15)13-24-19-16-10-4-5-11-17(16)21-14-22-19/h1-5,7-8,10-11,14H,6,9,12-13H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=55.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -5.67079  SlogP: 3.47087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220391  Sterimol/B1: 3.61721  Sterimol/B2: 3.61766  Sterimol/B3: 3.96585
  Sterimol/B4: 5.17054  Sterimol/L: 21.4179 
 
 Surface and Volume Properties
  Accessible surface: 633.943  Positive charged surface: 390.955  Negative charged surface: 237.024  Volume: 331
  Hydrophobic surface: 491.282  Hydrophilic surface: 142.661
 
 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.