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ENAMINE-ZINC03458810

 MMsINC code: MMs01455774
Type: Neutral
Formula: C13H11F3N2OS
SMILES:   s1c(C(=O)C)c(nc1Nc1ccccc1C(F)(F)F)C
InChI:   InChI=1/C13H11F3N2OS/c1-7-11(8(2)19)20-12(17-7)18-10-6-4-3-5-9(10)13(14,15)16/h3-6H,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.304 g/mol  logS: -4.3117  SlogP: 4.72802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019992  Sterimol/B1: 2.28817  Sterimol/B2: 2.54722  Sterimol/B3: 2.72603
  Sterimol/B4: 6.63102  Sterimol/L: 14.2417 
 
 Surface and Volume Properties
  Accessible surface: 478.517  Positive charged surface: 206.995  Negative charged surface: 271.522  Volume: 244
  Hydrophobic surface: 329.921  Hydrophilic surface: 148.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.