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ENAMINE-ZINC06754285

 MMsINC code: MMs01695392
Type: Neutral
Formula: C21H16N4S
SMILES:   s1c2c(nc1\C=C\c1cn(nc1-c1ccccc1)CCC#N)cccc2
InChI:   InChI=1/C21H16N4S/c22-13-6-14-25-15-17(21(24-25)16-7-2-1-3-8-16)11-12-20-23-18-9-4-5-10-19(18)26-20/h1-5,7-12,15H,6,14H2/b12-11+

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Potential Energy
Epot(MMFF94)=71.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.453 g/mol  logS: -5.13361  SlogP: 5.51028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207459  Sterimol/B1: 2.55856  Sterimol/B2: 2.98835  Sterimol/B3: 3.0321
  Sterimol/B4: 11.1589  Sterimol/L: 18.4797 
 
 Surface and Volume Properties
  Accessible surface: 644.59  Positive charged surface: 340.513  Negative charged surface: 304.077  Volume: 345.75
  Hydrophobic surface: 501.97  Hydrophilic surface: 142.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.