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CHEMBRIDGE-ZINC00951373

 MMsINC code: MMs00647745
Type: Neutral
Formula: C22H19ClN4OS
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C22H19ClN4OS/c23-16-3-1-15(2-4-16)19-13-29-22-20(19)21(24-14-25-22)26-17-5-7-18(8-6-17)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.94 g/mol  logS: -7.86381  SlogP: 5.5919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580582  Sterimol/B1: 2.51739  Sterimol/B2: 4.47413  Sterimol/B3: 5.82822
  Sterimol/B4: 7.39235  Sterimol/L: 16.6143 
 
 Surface and Volume Properties
  Accessible surface: 645.932  Positive charged surface: 371.428  Negative charged surface: 270.815  Volume: 379.75
  Hydrophobic surface: 554.207  Hydrophilic surface: 91.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.