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ENAMINE-ZINC01465876

 MMsINC code: MMs01241252
Type: Neutral
Formula: C23H20N4OS
SMILES:   s1c(C(=O)Nc2cccnc2)c(nc1Nc1ccc(cc1C)C)-c1ccccc1
InChI:   InChI=1/C23H20N4OS/c1-15-10-11-19(16(2)13-15)26-23-27-20(17-7-4-3-5-8-17)21(29-23)22(28)25-18-9-6-12-24-14-18/h3-14H,1-2H3,(H,25,28)(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.506 g/mol  logS: -6.37091  SlogP: 5.81784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551472  Sterimol/B1: 3.07847  Sterimol/B2: 4.19565  Sterimol/B3: 4.37171
  Sterimol/B4: 8.98618  Sterimol/L: 16.6713 
 
 Surface and Volume Properties
  Accessible surface: 687.578  Positive charged surface: 428.296  Negative charged surface: 259.283  Volume: 382.375
  Hydrophobic surface: 617.202  Hydrophilic surface: 70.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.