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MAYBRIDGE-ZINC00166891

 MMsINC code: MMs02145336
Type: Neutral
Formula: C14H16F2N2S
SMILES:   S1\C(\NC(CC)(CC)C1=C)=N\c1ccc(F)cc1F
InChI:   InChI=1/C14H16F2N2S/c1-4-14(5-2)9(3)19-13(18-14)17-12-7-6-10(15)8-11(12)16/h6-8H,3-5H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.358 g/mol  logS: -4.49241  SlogP: 4.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156429  Sterimol/B1: 2.38278  Sterimol/B2: 3.81782  Sterimol/B3: 4.01284
  Sterimol/B4: 6.86183  Sterimol/L: 13.0196 
 
 Surface and Volume Properties
  Accessible surface: 479.544  Positive charged surface: 260.759  Negative charged surface: 218.785  Volume: 258.25
  Hydrophobic surface: 370.752  Hydrophilic surface: 108.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.