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CHEMBRIDGE-ZINC02276984

 MMsINC code: MMs00705896
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1cc(nc1/C(=C\Nc1cc(OC)ccc1OC)/C#N)-c1ccccc1
InChI:   InChI=1/C20H17N3O2S/c1-24-16-8-9-19(25-2)17(10-16)22-12-15(11-21)20-23-18(13-26-20)14-6-4-3-5-7-14/h3-10,12-13,22H,1-2H3/b15-12-

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Potential Energy
Epot(MMFF94)=111.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -4.80616  SlogP: 4.80388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295138  Sterimol/B1: 2.49343  Sterimol/B2: 3.96378  Sterimol/B3: 4.73467
  Sterimol/B4: 8.3533  Sterimol/L: 16.7634 
 
 Surface and Volume Properties
  Accessible surface: 595.699  Positive charged surface: 347.356  Negative charged surface: 248.343  Volume: 346.125
  Hydrophobic surface: 498.754  Hydrophilic surface: 96.945
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.