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PUBCHEM-ZINC06864553

 MMsINC code: MMs03882721
Type: Neutral
Formula: C22H15N5S
SMILES:   s1c2c(nc1/C(=C\c1cn(nc1-c1ccccc1)CCC#N)/C#N)cccc2
InChI:   InChI=1/C22H15N5S/c23-11-6-12-27-15-18(21(26-27)16-7-2-1-3-8-16)13-17(14-24)22-25-19-9-4-5-10-20(19)28-22/h1-5,7-10,13,15H,6,12H2/b17-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.463 g/mol  logS: -5.52057  SlogP: 5.40407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838532  Sterimol/B1: 3.52267  Sterimol/B2: 4.05089  Sterimol/B3: 6.83158
  Sterimol/B4: 7.79237  Sterimol/L: 16.6646 
 
 Surface and Volume Properties
  Accessible surface: 640.963  Positive charged surface: 332.206  Negative charged surface: 308.757  Volume: 362.25
  Hydrophobic surface: 447.695  Hydrophilic surface: 193.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.