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PUBCHEM-ZINC04223592

 MMsINC code: MMs03103009
Type: Neutral
Formula: C23H18N4OS
SMILES:   s1c2c(CCN(C2)Cc2ccccc2)c(C#N)c1NC(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C23H18N4OS/c24-12-16-6-8-18(9-7-16)22(28)26-23-20(13-25)19-10-11-27(15-21(19)29-23)14-17-4-2-1-3-5-17/h1-9H,10-11,14-15H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.49 g/mol  logS: -5.99788  SlogP: 4.83484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366637  Sterimol/B1: 2.43692  Sterimol/B2: 3.18818  Sterimol/B3: 4.42744
  Sterimol/B4: 8.95066  Sterimol/L: 20.3413 
 
 Surface and Volume Properties
  Accessible surface: 673.631  Positive charged surface: 371.192  Negative charged surface: 302.438  Volume: 376.875
  Hydrophobic surface: 486.292  Hydrophilic surface: 187.339
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03103010
PUBCHEM-ZINC04223592