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IFLAB-ZINC02684906

 MMsINC code: MMs01993055
Type: Neutral
Formula: C10H7F3N2O6S
SMILES:   S(CC(OCC(F)(F)F)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H7F3N2O6S/c11-10(12,13)5-21-9(16)4-22-8-2-1-6(14(17)18)3-7(8)15(19)20/h1-3H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.234 g/mol  logS: -5.4779  SlogP: 3.1205  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122629  Sterimol/B1: 2.63785  Sterimol/B2: 2.63828  Sterimol/B3: 3.00998
  Sterimol/B4: 6.69362  Sterimol/L: 16.9379 
 
 Surface and Volume Properties
  Accessible surface: 500.29  Positive charged surface: 157.72  Negative charged surface: 342.57  Volume: 237.125
  Hydrophobic surface: 172.036  Hydrophilic surface: 328.254
 
 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.