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COMGENEX-ZINC04927187

 MMsINC code: MMs01170284
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S(Cc1ccccc1C#N)C1=NC(C)=C(Cc2ccc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C22H21N3O2S/c1-15-20(12-16-8-10-19(27-3)11-9-16)21(26)25(2)22(24-15)28-14-18-7-5-4-6-17(18)13-23/h4-11H,12,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=66.6043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.92278  SlogP: 4.41115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122019  Sterimol/B1: 2.04478  Sterimol/B2: 2.78488  Sterimol/B3: 6.96935
  Sterimol/B4: 7.55899  Sterimol/L: 18.9716 
 
 Surface and Volume Properties
  Accessible surface: 660.273  Positive charged surface: 425.441  Negative charged surface: 234.832  Volume: 377.25
  Hydrophobic surface: 529.74  Hydrophilic surface: 130.533
 
 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.