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IBS-ZINC02286749

 MMsINC code: MMs01824097
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1cc(nc1/C(=C\Nc1ccccc1C(C)C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C22H21N3OS/c1-15(2)19-6-4-5-7-20(19)24-13-17(12-23)22-25-21(14-27-22)16-8-10-18(26-3)11-9-16/h4-11,13-15,24H,1-3H3/b17-13-

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Potential Energy
Epot(MMFF94)=115.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -5.94669  SlogP: 5.91868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107964  Sterimol/B1: 2.01828  Sterimol/B2: 3.04264  Sterimol/B3: 6.34453
  Sterimol/B4: 9.73289  Sterimol/L: 16.8052 
 
 Surface and Volume Properties
  Accessible surface: 649.299  Positive charged surface: 360.972  Negative charged surface: 288.327  Volume: 371.5
  Hydrophobic surface: 522.712  Hydrophilic surface: 126.587
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.