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CHEMBRIDGE-ZINC00786553

 MMsINC code: MMs00644549
Type: Neutral
Formula: C23H20N2O3S
SMILES:   S(CC(OCC)=O)c1nc(cc(-c2ccccc2OC)c1C#N)-c1ccccc1
InChI:   InChI=1/C23H20N2O3S/c1-3-28-22(26)15-29-23-19(14-24)18(17-11-7-8-12-21(17)27-2)13-20(25-23)16-9-5-4-6-10-16/h4-13H,3,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=98.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -7.41765  SlogP: 4.95108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661644  Sterimol/B1: 4.13091  Sterimol/B2: 4.14027  Sterimol/B3: 4.59512
  Sterimol/B4: 9.35909  Sterimol/L: 18.9354 
 
 Surface and Volume Properties
  Accessible surface: 697.277  Positive charged surface: 414.562  Negative charged surface: 275.906  Volume: 386.375
  Hydrophobic surface: 534.116  Hydrophilic surface: 163.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.