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CHEMDIV-ZINC06751021

 MMsINC code: MMs01013872
Type: Neutral
Formula: C22H20FN3OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C22H20FN3OS/c1-14-3-2-10-25(12-14)21(27)16-6-9-19-20(11-16)28-22-24-18(13-26(19)22)15-4-7-17(23)8-5-15/h4-9,11,13-14H,2-3,10,12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -6.59898  SlogP: 5.0151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372728  Sterimol/B1: 2.02546  Sterimol/B2: 2.33418  Sterimol/B3: 5.18783
  Sterimol/B4: 7.27768  Sterimol/L: 20.2687 
 
 Surface and Volume Properties
  Accessible surface: 644.905  Positive charged surface: 353.935  Negative charged surface: 290.971  Volume: 365
  Hydrophobic surface: 548.304  Hydrophilic surface: 96.601
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.