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CHEMBRIDGE-ZINC04294096

 MMsINC code: MMs00767653
Type: Neutral
Formula: C11H10F3NO4S
SMILES:   S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C11H10F3NO4S/c1-2-19-10(16)6-20-9-4-3-7(11(12,13)14)5-8(9)15(17)18/h3-5H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.264 g/mol  logS: -4.98844  SlogP: 3.5803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.014764  Sterimol/B1: 2.63433  Sterimol/B2: 2.64182  Sterimol/B3: 3.40119
  Sterimol/B4: 6.13048  Sterimol/L: 16.061 
 
 Surface and Volume Properties
  Accessible surface: 491.099  Positive charged surface: 209.555  Negative charged surface: 281.544  Volume: 234.625
  Hydrophobic surface: 229.601  Hydrophilic surface: 261.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.