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MAYBRIDGE-ZINC00125328

 MMsINC code: MMs02136153
Type: Neutral
Formula: C14H10F3NO2S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C14H10F3NO2S/c1-9-2-5-11(6-3-9)21-13-7-4-10(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.299 g/mol  logS: -6.55084  SlogP: 5.38472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769919  Sterimol/B1: 3.56492  Sterimol/B2: 3.73759  Sterimol/B3: 3.87063
  Sterimol/B4: 6.37412  Sterimol/L: 14.0674 
 
 Surface and Volume Properties
  Accessible surface: 489.215  Positive charged surface: 182.066  Negative charged surface: 307.149  Volume: 251.75
  Hydrophobic surface: 292.406  Hydrophilic surface: 196.809
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.