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KEYORGANICS-ZINC01389011

 MMsINC code: MMs02098346
Type: Neutral
Formula: C20H17N3S
SMILES:   s1c(cnc1-c1ccccc1)-c1nn(cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C20H17N3S/c1-15-7-9-16(10-8-15)14-23-12-11-18(22-23)19-13-21-20(24-19)17-5-3-2-4-6-17/h2-13H,14H2,1H3

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Potential Energy
Epot(MMFF94)=78.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -5.87602  SlogP: 5.29672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449129  Sterimol/B1: 2.32885  Sterimol/B2: 2.74952  Sterimol/B3: 4.64743
  Sterimol/B4: 8.39064  Sterimol/L: 18.6156 
 
 Surface and Volume Properties
  Accessible surface: 618.547  Positive charged surface: 357.93  Negative charged surface: 260.616  Volume: 329.25
  Hydrophobic surface: 558.687  Hydrophilic surface: 59.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.