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ENAMINE-ZINC05795424

 MMsINC code: MMs01639655
Type: Neutral
Formula: C15H12FN5OS
SMILES:   S(CC(=O)Nc1ccccc1)c1nnnn1-c1cc(F)ccc1
InChI:   InChI=1/C15H12FN5OS/c16-11-5-4-8-13(9-11)21-15(18-19-20-21)23-10-14(22)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -4.96788  SlogP: 2.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204946  Sterimol/B1: 2.73716  Sterimol/B2: 2.83833  Sterimol/B3: 3.48797
  Sterimol/B4: 6.65359  Sterimol/L: 17.3392 
 
 Surface and Volume Properties
  Accessible surface: 550.618  Positive charged surface: 254.419  Negative charged surface: 262.808  Volume: 284.875
  Hydrophobic surface: 437.842  Hydrophilic surface: 112.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.