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IBS-ZINC01308671

 MMsINC code: MMs01767001
Type: Neutral
Formula: C23H18N4OS
SMILES:   s1cc(nc1/C(=C/Nc1c2nc(ccc2ccc1)C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C23H18N4OS/c1-15-6-7-17-4-3-5-20(22(17)26-15)25-13-18(12-24)23-27-21(14-29-23)16-8-10-19(28-2)11-9-16/h3-11,13-14,25H,1-2H3/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.49 g/mol  logS: -5.65771  SlogP: 5.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197928  Sterimol/B1: 1.969  Sterimol/B2: 2.37778  Sterimol/B3: 2.51207
  Sterimol/B4: 8.76792  Sterimol/L: 21.9389 
 
 Surface and Volume Properties
  Accessible surface: 685.723  Positive charged surface: 374.609  Negative charged surface: 305.523  Volume: 379
  Hydrophobic surface: 581.327  Hydrophilic surface: 104.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.