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PUBCHEM-ZINC01475783

MMsINC code: MMs02811566

Type: Neutral
Formula: C16H10F6N2O5S
SMILES:   S(=O)(=O)(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1ccc(cc1[N+](=O)[O-])C(
F)(F)F
InChI:   InChI=1/C16H10F6N2O5S/c17-15(18,19)9-2-1-3-11(6-9)23-14(25)8-30(28,29)13-5-4-10(16(20,21)22)7-12(13)24(26)27/h1-7H,8H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.319 g/mol  logS: -6.42533  SlogP: 4.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334618  Sterimol/B1: 2.6415  Sterimol/B2: 2.90172  Sterimol/B3: 4.41715
  Sterimol/B4: 6.07734  Sterimol/L: 17.968 
 
 Surface and Volume Properties
  Accessible surface: 599.439  Positive charged surface: 176.146  Negative charged surface: 423.293  Volume: 317.875
  Hydrophobic surface: 250.744  Hydrophilic surface: 348.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0

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Ions/Tautomers related molecules: no related molecules available.