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ENAMINE-ZINC03377109

 MMsINC code: MMs01404706
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1c2ncnc(N3CCN(CC3)c3ccc(O)cc3)c2cc1-c1ccccc1
InChI:   InChI=1/C22H20N4OS/c27-18-8-6-17(7-9-18)25-10-12-26(13-11-25)21-19-14-20(16-4-2-1-3-5-16)28-22(19)24-15-23-21/h1-9,14-15,27H,10-13H2

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Potential Energy
Epot(MMFF94)=206.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -6.69516  SlogP: 4.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342409  Sterimol/B1: 2.43634  Sterimol/B2: 2.9958  Sterimol/B3: 3.73444
  Sterimol/B4: 10.4658  Sterimol/L: 18.4172 
 
 Surface and Volume Properties
  Accessible surface: 639.646  Positive charged surface: 385.868  Negative charged surface: 249.299  Volume: 362.75
  Hydrophobic surface: 495.175  Hydrophilic surface: 144.471
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.