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ENAMINE-ZINC06841195

 MMsINC code: MMs01702783
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   s1cccc1CN(CC(=O)NCC(=O)Nc1ccc(F)cc1)C
InChI:   InChI=1/C16H18FN3O2S/c1-20(10-14-3-2-8-23-14)11-16(22)18-9-15(21)19-13-6-4-12(17)5-7-13/h2-8H,9-11H2,1H3,(H,18,22)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -3.52698  SlogP: 2.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284161  Sterimol/B1: 2.03726  Sterimol/B2: 3.75832  Sterimol/B3: 4.03904
  Sterimol/B4: 5.50972  Sterimol/L: 20.3775 
 
 Surface and Volume Properties
  Accessible surface: 594.698  Positive charged surface: 351.851  Negative charged surface: 242.847  Volume: 307
  Hydrophobic surface: 495.571  Hydrophilic surface: 99.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01702784
ENAMINE-ZINC06841195