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PUBCHEM-ZINC01199930

 MMsINC code: MMs02786811
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1cc(nc1/C(=C/Nc1cc(C)c(cc1)C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C21H19N3OS/c1-14-4-7-18(10-15(14)2)23-12-17(11-22)21-24-20(13-26-21)16-5-8-19(25-3)9-6-16/h4-10,12-13,23H,1-3H3/b17-12+

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Potential Energy
Epot(MMFF94)=113.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -5.70362  SlogP: 5.41212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00299135  Sterimol/B1: 2.38065  Sterimol/B2: 2.51204  Sterimol/B3: 2.69862
  Sterimol/B4: 6.75628  Sterimol/L: 21.9516 
 
 Surface and Volume Properties
  Accessible surface: 661.688  Positive charged surface: 360.834  Negative charged surface: 300.854  Volume: 355.875
  Hydrophobic surface: 562.979  Hydrophilic surface: 98.709
 
 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.