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COMGENEX-ZINC06871791

 MMsINC code: MMs01218777
Type: Neutral
Formula: C22H18F2N2O2S
SMILES:   s1cccc1C(=O)N(CC1ON=C(C1)c1ccc(F)cc1)Cc1ccc(F)cc1
InChI:   InChI=1/C22H18F2N2O2S/c23-17-7-3-15(4-8-17)13-26(22(27)21-2-1-11-29-21)14-19-12-20(25-28-19)16-5-9-18(24)10-6-16/h1-11,19H,12-14H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=131.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.46 g/mol  logS: -5.94711  SlogP: 5.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811977  Sterimol/B1: 2.53778  Sterimol/B2: 3.35605  Sterimol/B3: 4.048
  Sterimol/B4: 9.84164  Sterimol/L: 18.2085 
 
 Surface and Volume Properties
  Accessible surface: 641.443  Positive charged surface: 314.813  Negative charged surface: 326.63  Volume: 366.75
  Hydrophobic surface: 572.076  Hydrophilic surface: 69.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.