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NCID-ZINC01595354

 MMsINC code: MMs02249681
Type: Neutral
Formula: C12H4F4N2O4S
SMILES:   S(c1cc(F)c(F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H4F4N2O4S/c13-5-1-9(17(19)20)11(3-7(5)15)23-12-4-8(16)6(14)2-10(12)18(21)22/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.232 g/mol  logS: -6.99052  SlogP: 4.2106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194224  Sterimol/B1: 3.87191  Sterimol/B2: 4.32364  Sterimol/B3: 5.15838
  Sterimol/B4: 5.18425  Sterimol/L: 12.737 
 
 Surface and Volume Properties
  Accessible surface: 455.511  Positive charged surface: 124.871  Negative charged surface: 330.64  Volume: 236.25
  Hydrophobic surface: 306.131  Hydrophilic surface: 149.38
 
 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.