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ENAMINE-ZINC04240292

 MMsINC code: MMs01536597
Type: Neutral
Formula: C21H20N4OS
SMILES:   S(C(C(=O)N(CCC#N)c1ccccc1)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C21H20N4OS/c1-15(21(26)25(14-8-13-22)17-9-4-3-5-10-17)27-20-18-11-6-7-12-19(18)23-16(2)24-20/h3-7,9-12,15H,8,14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=120.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -5.93631  SlogP: 4.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331613  Sterimol/B1: 2.69766  Sterimol/B2: 3.46589  Sterimol/B3: 4.1793
  Sterimol/B4: 8.61261  Sterimol/L: 17.5877 
 
 Surface and Volume Properties
  Accessible surface: 626.683  Positive charged surface: 341.201  Negative charged surface: 280.831  Volume: 364
  Hydrophobic surface: 460.794  Hydrophilic surface: 165.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.