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CHEMBLOCK-ZINC01058824

 MMsINC code: MMs00511558
Type: Neutral
Formula: C9H8F3NO2S
SMILES:   S(CC)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C9H8F3NO2S/c1-2-16-8-4-3-6(9(10,11)12)5-7(8)13(14)15/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.228 g/mol  logS: -4.58027  SlogP: 4.0371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278941  Sterimol/B1: 2.63696  Sterimol/B2: 2.63976  Sterimol/B3: 3.65025
  Sterimol/B4: 5.67355  Sterimol/L: 12.3686 
 
 Surface and Volume Properties
  Accessible surface: 410.681  Positive charged surface: 152.558  Negative charged surface: 258.122  Volume: 189.25
  Hydrophobic surface: 187.726  Hydrophilic surface: 222.955
 
 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.