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IBS-ZINC04815395

 MMsINC code: MMs01897990
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1/C(=C\Nc1cc(ccc1C)C)/C#N)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H21N3O2S/c1-14-5-6-15(2)18(9-14)24-12-17(11-23)22-25-19(13-28-22)16-7-8-20(26-3)21(10-16)27-4/h5-10,12-13,24H,1-4H3/b17-12-

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Potential Energy
Epot(MMFF94)=127.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.44055  SlogP: 5.42072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119471  Sterimol/B1: 3.74854  Sterimol/B2: 4.49927  Sterimol/B3: 4.97002
  Sterimol/B4: 7.94546  Sterimol/L: 18.2112 
 
 Surface and Volume Properties
  Accessible surface: 682.562  Positive charged surface: 406.283  Negative charged surface: 276.279  Volume: 379.75
  Hydrophobic surface: 583.695  Hydrophilic surface: 98.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.