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ENAMINE-ZINC06648014

 MMsINC code: MMs01689760
Type: Neutral
Formula: C19H19F3N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(cc1)C(F)(F)F)cccc2)CC
InChI:   InChI=1/C19H19F3N2O3S/c1-2-28(26,27)24-12-14-6-4-3-5-13(14)11-17(24)18(25)23-16-9-7-15(8-10-16)19(20,21)22/h3-10,17H,2,11-12H2,1H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.432 g/mol  logS: -4.80654  SlogP: 3.99837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109522  Sterimol/B1: 2.32184  Sterimol/B2: 2.59682  Sterimol/B3: 5.15448
  Sterimol/B4: 7.79098  Sterimol/L: 17.6078 
 
 Surface and Volume Properties
  Accessible surface: 613.564  Positive charged surface: 310.694  Negative charged surface: 302.87  Volume: 343.625
  Hydrophobic surface: 420.288  Hydrophilic surface: 193.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.