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ENAMINE-ZINC06879890

 MMsINC code: MMs01708566
Type: Neutral
Formula: C19H20FN3OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H20FN3OS/c1-13(2)23-18(15-6-10-17(24-3)11-7-15)21-22-19(23)25-12-14-4-8-16(20)9-5-14/h4-11,13H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -6.95387  SlogP: 5.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498159  Sterimol/B1: 2.50098  Sterimol/B2: 3.16564  Sterimol/B3: 4.64209
  Sterimol/B4: 6.82448  Sterimol/L: 20.3617 
 
 Surface and Volume Properties
  Accessible surface: 616.271  Positive charged surface: 364.89  Negative charged surface: 251.381  Volume: 338.75
  Hydrophobic surface: 513.213  Hydrophilic surface: 103.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.