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PUBCHEM-ZINC01068698

 MMsINC code: MMs02763660
Type: Neutral
Formula: C22H22N4OS
SMILES:   S(Cc1ccccc1)c1ccccc1C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C22H22N4OS/c27-21(25-13-15-26(16-14-25)22-23-11-6-12-24-22)19-9-4-5-10-20(19)28-17-18-7-2-1-3-8-18/h1-12H,13-17H2

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Potential Energy
Epot(MMFF94)=130.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -5.58951  SlogP: 3.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116913  Sterimol/B1: 2.44433  Sterimol/B2: 4.23167  Sterimol/B3: 4.75864
  Sterimol/B4: 10.5419  Sterimol/L: 16.6766 
 
 Surface and Volume Properties
  Accessible surface: 671.718  Positive charged surface: 456.693  Negative charged surface: 215.025  Volume: 378.25
  Hydrophobic surface: 592.612  Hydrophilic surface: 79.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.