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ENAMINE-ZINC06529602

 MMsINC code: MMs01667652
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)NC(C)c1ccc(F)cc1
InChI:   InChI=1/C22H27FN2O3S/c1-15-12-16(2)14-25(13-15)29(27,28)21-10-6-19(7-11-21)22(26)24-17(3)18-4-8-20(23)9-5-18/h4-11,15-17H,12-14H2,1-3H3,(H,24,26)/t15-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -4.99235  SlogP: 4.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949812  Sterimol/B1: 2.34814  Sterimol/B2: 4.42825  Sterimol/B3: 5.87228
  Sterimol/B4: 6.73104  Sterimol/L: 16.2445 
 
 Surface and Volume Properties
  Accessible surface: 661.592  Positive charged surface: 387.294  Negative charged surface: 274.298  Volume: 390.5
  Hydrophobic surface: 522.566  Hydrophilic surface: 139.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.