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CHEMSTAR-ZINC04525435

 MMsINC code: MMs01114972
Type: Neutral
Formula: C19H14N4OS
SMILES:   s1c2c(nc1/C(=C\c1cc3N(C)C(=O)N(c3cc1)C)/C#N)cccc2
InChI:   InChI=1/C19H14N4OS/c1-22-15-8-7-12(10-16(15)23(2)19(22)24)9-13(11-20)18-21-14-5-3-4-6-17(14)25-18/h3-10H,1-2H3/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.414 g/mol  logS: -4.54574  SlogP: 4.36648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687624  Sterimol/B1: 2.16639  Sterimol/B2: 2.53722  Sterimol/B3: 4.61648
  Sterimol/B4: 10.3542  Sterimol/L: 15.1373 
 
 Surface and Volume Properties
  Accessible surface: 576.545  Positive charged surface: 351.502  Negative charged surface: 225.043  Volume: 319.375
  Hydrophobic surface: 438.534  Hydrophilic surface: 138.011
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.