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MAYBRIDGE-ZINC00099609

 MMsINC code: MMs02131543
Type: Neutral
Formula: C14H10F3NO2S
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H10F3NO2S/c15-14(16,17)11-3-1-2-10(8-11)9-21-13-6-4-12(5-7-13)18(19)20/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.299 g/mol  logS: -6.02096  SlogP: 5.4838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675285  Sterimol/B1: 2.45114  Sterimol/B2: 3.81775  Sterimol/B3: 3.89674
  Sterimol/B4: 6.02913  Sterimol/L: 16.582 
 
 Surface and Volume Properties
  Accessible surface: 501.27  Positive charged surface: 168.001  Negative charged surface: 333.269  Volume: 252.875
  Hydrophobic surface: 284.101  Hydrophilic surface: 217.169
 
 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.