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IFLAB-ZINC04853823

 MMsINC code: MMs02066414
Type: Neutral
Formula: C21H19FN2O3S
SMILES:   S(=O)(=O)(N1CCn2c(ccc2)C1c1ccccc1F)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H19FN2O3S/c1-15(25)16-8-10-17(11-9-16)28(26,27)24-14-13-23-12-4-7-20(23)21(24)18-5-2-3-6-19(18)22/h2-12,21H,13-14H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=65.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.458 g/mol  logS: -4.08048  SlogP: 3.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145926  Sterimol/B1: 3.53778  Sterimol/B2: 4.65698  Sterimol/B3: 5.54681
  Sterimol/B4: 6.12725  Sterimol/L: 16.249 
 
 Surface and Volume Properties
  Accessible surface: 591.333  Positive charged surface: 315.132  Negative charged surface: 276.202  Volume: 355.125
  Hydrophobic surface: 471.755  Hydrophilic surface: 119.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.