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ENAMINE-ZINC04501196

 MMsINC code: MMs01543663
Type: Neutral
Formula: C19H20N4OS
SMILES:   S(CC(=O)NCCc1ccccc1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C19H20N4OS/c1-15-7-5-6-10-17(15)23-14-21-22-19(23)25-13-18(24)20-12-11-16-8-3-2-4-9-16/h2-10,14H,11-13H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=93.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -5.4868  SlogP: 3.02669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545297  Sterimol/B1: 2.28604  Sterimol/B2: 3.96642  Sterimol/B3: 5.93237
  Sterimol/B4: 5.96396  Sterimol/L: 19.0179 
 
 Surface and Volume Properties
  Accessible surface: 643.893  Positive charged surface: 378.81  Negative charged surface: 265.083  Volume: 344.625
  Hydrophobic surface: 529.224  Hydrophilic surface: 114.669
 
 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.