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IBS-ZINC04794862

 MMsINC code: MMs01894131
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1cc(nc1/C(=C/Nc1c(cc(cc1C)C)C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C22H21N3OS/c1-14-9-15(2)21(16(3)10-14)24-12-18(11-23)22-25-20(13-27-22)17-5-7-19(26-4)8-6-17/h5-10,12-13,24H,1-4H3/b18-12+

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Potential Energy
Epot(MMFF94)=112.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -5.55064  SlogP: 5.72054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354532  Sterimol/B1: 2.68866  Sterimol/B2: 2.95342  Sterimol/B3: 4.78543
  Sterimol/B4: 5.73179  Sterimol/L: 22.0025 
 
 Surface and Volume Properties
  Accessible surface: 681.795  Positive charged surface: 390.97  Negative charged surface: 290.825  Volume: 373.125
  Hydrophobic surface: 587.947  Hydrophilic surface: 93.848
 
 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.