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APOLLO-ZINC00165396

 MMsINC code: MMs00047722
Type: Neutral
Formula: C8H8F3NS
SMILES:   S(C)c1c(cccc1N)C(F)(F)F
InChI:   InChI=1/C8H8F3NS/c1-13-7-5(8(9,10)11)3-2-4-6(7)12/h2-4H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.219 g/mol  logS: -3.18371  SlogP: 3.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124615  Sterimol/B1: 2.08199  Sterimol/B2: 3.8047  Sterimol/B3: 4.06006
  Sterimol/B4: 5.54292  Sterimol/L: 10.2359 
 
 Surface and Volume Properties
  Accessible surface: 348.551  Positive charged surface: 154.182  Negative charged surface: 194.369  Volume: 166.625
  Hydrophobic surface: 188.877  Hydrophilic surface: 159.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.