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PUBCHEM-ZINC05882112

 MMsINC code: MMs03426912
Type: Neutral
Formula: C14H14F2N2OS
SMILES:   S(C(C)C)C=1NC(=O)C=C(N=1)Cc1c(F)cccc1F
InChI:   InChI=1/C14H14F2N2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.341 g/mol  logS: -5.08699  SlogP: 3.01857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116107  Sterimol/B1: 2.52375  Sterimol/B2: 3.53717  Sterimol/B3: 4.22506
  Sterimol/B4: 7.67833  Sterimol/L: 13.1449 
 
 Surface and Volume Properties
  Accessible surface: 476.701  Positive charged surface: 273.293  Negative charged surface: 203.408  Volume: 258.125
  Hydrophobic surface: 329.278  Hydrophilic surface: 147.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.