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IBS-ZINC05562127

 MMsINC code: MMs01956133
Type: Neutral
Formula: C16H12N4S2
SMILES:   s1cccc1-c1nc(sc1)/C(=N\Nc1ccc(cc1)C)/C#N
InChI:   InChI=1/C16H12N4S2/c1-11-4-6-12(7-5-11)19-20-13(9-17)16-18-14(10-22-16)15-3-2-8-21-15/h2-8,10,19H,1H3/b20-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.432 g/mol  logS: -4.87618  SlogP: 4.5198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00907113  Sterimol/B1: 2.25383  Sterimol/B2: 2.59291  Sterimol/B3: 4.50659
  Sterimol/B4: 9.01194  Sterimol/L: 14.7803 
 
 Surface and Volume Properties
  Accessible surface: 552.208  Positive charged surface: 242.444  Negative charged surface: 309.764  Volume: 297
  Hydrophobic surface: 437.134  Hydrophilic surface: 115.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.