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APOLLO-ZINC00138585

 MMsINC code: MMs00043475
Type: Neutral
Formula: C8H6F3NO2S
SMILES:   S(C)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C8H6F3NO2S/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.201 g/mol  logS: -4.25306  SlogP: 3.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328682  Sterimol/B1: 2.63672  Sterimol/B2: 2.63986  Sterimol/B3: 3.13184
  Sterimol/B4: 6.17838  Sterimol/L: 11.3669 
 
 Surface and Volume Properties
  Accessible surface: 372.761  Positive charged surface: 111.444  Negative charged surface: 261.317  Volume: 172.125
  Hydrophobic surface: 167.373  Hydrophilic surface: 205.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.