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ENAMINE-ZINC03300488

 MMsINC code: MMs01358282
Type: Neutral
Formula: C20H16N4OS
SMILES:   s1c2cc(ccc2nc1N(C(=O)c1nccnc1)Cc1ccccc1)C
InChI:   InChI=1/C20H16N4OS/c1-14-7-8-16-18(11-14)26-20(23-16)24(13-15-5-3-2-4-6-15)19(25)17-12-21-9-10-22-17/h2-12H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.441 g/mol  logS: -4.41419  SlogP: 4.50812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549102  Sterimol/B1: 2.7379  Sterimol/B2: 4.11053  Sterimol/B3: 4.33453
  Sterimol/B4: 6.63679  Sterimol/L: 16.9961 
 
 Surface and Volume Properties
  Accessible surface: 583.517  Positive charged surface: 359.442  Negative charged surface: 224.075  Volume: 333
  Hydrophobic surface: 510.337  Hydrophilic surface: 73.18
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.