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ENAMINE-ZINC03546908

 MMsINC code: MMs01501250
Type: Neutral
Formula: C21H21F3N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)C(NC1=O)(C)c1ccccc1)c1ccc(F)c(F)
c1F
InChI:   InChI=1/C21H21F3N4O4S/c1-21(14-5-3-2-4-6-14)19(29)28(20(30)25-21)13-26-9-11-27(12-10-26)33(31,32)16-8-7-15(22)17(23)18(16)24/h2-8H,9-13H2,1H3,(H,25,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.483 g/mol  logS: -4.47467  SlogP: 2.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117173  Sterimol/B1: 3.54106  Sterimol/B2: 4.20137  Sterimol/B3: 4.37522
  Sterimol/B4: 7.21741  Sterimol/L: 16.2325 
 
 Surface and Volume Properties
  Accessible surface: 684.784  Positive charged surface: 372.859  Negative charged surface: 311.925  Volume: 395.5
  Hydrophobic surface: 532.771  Hydrophilic surface: 152.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.