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APOLLO-ZINC04100455

 MMsINC code: MMs00056760
Type: Neutral
Formula: C12H4F5NO5S
SMILES:   S(Oc1c(F)c(F)c(F)c(F)c1F)(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-4-2-1-3-5(6)18(19)20/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.222 g/mol  logS: -5.74734  SlogP: 3.058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218647  Sterimol/B1: 2.61539  Sterimol/B2: 3.72786  Sterimol/B3: 4.23592
  Sterimol/B4: 6.19602  Sterimol/L: 12.062 
 
 Surface and Volume Properties
  Accessible surface: 453.522  Positive charged surface: 141.521  Negative charged surface: 312  Volume: 236.125
  Hydrophobic surface: 336.03  Hydrophilic surface: 117.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.