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IBS-ZINC02282859

 MMsINC code: MMs01823287
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1cc(nc1/C(=C\Nc1ccc(cc1)C(C)C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C22H21N3OS/c1-15(2)16-4-8-19(9-5-16)24-13-18(12-23)22-25-21(14-27-22)17-6-10-20(26-3)11-7-17/h4-11,13-15,24H,1-3H3/b18-13-

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Potential Energy
Epot(MMFF94)=106.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -6.26014  SlogP: 5.91868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231818  Sterimol/B1: 2.42925  Sterimol/B2: 4.48218  Sterimol/B3: 4.77868
  Sterimol/B4: 9.92983  Sterimol/L: 16.9184 
 
 Surface and Volume Properties
  Accessible surface: 657.778  Positive charged surface: 363.814  Negative charged surface: 293.963  Volume: 370.875
  Hydrophobic surface: 521.923  Hydrophilic surface: 135.855
 
 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.