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ASINEX-ZINC04964411

 MMsINC code: MMs00413886
Type: Neutral
Formula: C19H18N4OS
SMILES:   s1cccc1C(=O)NCCNc1nc2c(cc1C#N)c(cc(c2)C)C
InChI:   InChI=1/C19H18N4OS/c1-12-8-13(2)15-10-14(11-20)18(23-16(15)9-12)21-5-6-22-19(24)17-4-3-7-25-17/h3-4,7-10H,5-6H2,1-2H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -5.12705  SlogP: 3.62672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00630522  Sterimol/B1: 2.02304  Sterimol/B2: 2.51198  Sterimol/B3: 2.51361
  Sterimol/B4: 10.3931  Sterimol/L: 19.2843 
 
 Surface and Volume Properties
  Accessible surface: 637.358  Positive charged surface: 348.221  Negative charged surface: 283.827  Volume: 337
  Hydrophobic surface: 486.419  Hydrophilic surface: 150.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.