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ENAMINE-ZINC03241608

 MMsINC code: MMs01325099
Type: Neutral
Formula: C13H10F2N2O2S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)c1c(F)cccc1F)C
InChI:   InChI=1/C13H10F2N2O2S/c1-6-11(7(2)18)20-13(16-6)17-12(19)10-8(14)4-3-5-9(10)15/h3-5H,1-2H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.297 g/mol  logS: -4.19478  SlogP: 3.18462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614602  Sterimol/B1: 2.23779  Sterimol/B2: 3.8779  Sterimol/B3: 3.87993
  Sterimol/B4: 6.1543  Sterimol/L: 15.9371 
 
 Surface and Volume Properties
  Accessible surface: 494.556  Positive charged surface: 238.686  Negative charged surface: 255.87  Volume: 245.75
  Hydrophobic surface: 405.133  Hydrophilic surface: 89.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.