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PUBCHEM-ZINC00339733

 MMsINC code: MMs02658962
Type: Neutral
Formula: C13H12F3NO3S
SMILES:   S(C1CCCCC1=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C13H12F3NO3S/c14-13(15,16)8-5-6-11(9(7-8)17(19)20)21-12-4-2-1-3-10(12)18/h5-7,12H,1-4H2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.303 g/mol  logS: -5.22048  SlogP: 4.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594075  Sterimol/B1: 2.67278  Sterimol/B2: 3.03249  Sterimol/B3: 3.70786
  Sterimol/B4: 6.63962  Sterimol/L: 13.6124 
 
 Surface and Volume Properties
  Accessible surface: 477.703  Positive charged surface: 200.098  Negative charged surface: 277.605  Volume: 248.375
  Hydrophobic surface: 260.071  Hydrophilic surface: 217.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.