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ENAMINE-ZINC02646453

 MMsINC code: MMs01272494
Type: Neutral
Formula: C18H18F3NO2S
SMILES:   S(c1cc(ccc1C)C(C)(C)C)c1cc(C(F)(F)F)c([N+](=O)[O-])cc1
InChI:   InChI=1/C18H18F3NO2S/c1-11-5-6-12(17(2,3)4)9-16(11)25-13-7-8-15(22(23)24)14(10-13)18(19,20)21/h5-10H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.407 g/mol  logS: -8.25697  SlogP: 6.68222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186875  Sterimol/B1: 1.9816  Sterimol/B2: 4.31001  Sterimol/B3: 4.38673
  Sterimol/B4: 8.99945  Sterimol/L: 13.2651 
 
 Surface and Volume Properties
  Accessible surface: 554.055  Positive charged surface: 249.296  Negative charged surface: 304.76  Volume: 320.375
  Hydrophobic surface: 331.174  Hydrophilic surface: 222.881
 
 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.