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COMGENEX-ZINC04211636

 MMsINC code: MMs01130693
Type: Tautomer
Formula: C23H18N4OS
SMILES:   S(Cc1cc(ccc1)C#N)c1nnc(n1-c1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H18N4OS/c1-28-21-12-10-19(11-13-21)22-25-26-23(27(22)20-8-3-2-4-9-20)29-16-18-7-5-6-17(14-18)15-24/h2-14H,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.49 g/mol  logS: -8.17926  SlogP: 5.37328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574857  Sterimol/B1: 2.9207  Sterimol/B2: 4.02884  Sterimol/B3: 4.98512
  Sterimol/B4: 8.06679  Sterimol/L: 20.3618 
 
 Surface and Volume Properties
  Accessible surface: 680  Positive charged surface: 392.469  Negative charged surface: 287.531  Volume: 383.125
  Hydrophobic surface: 526.506  Hydrophilic surface: 153.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01130692
COMGENEX-ZINC04211636