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ASINEX-ZINC05000928

 MMsINC code: MMs00430055
Type: Neutral
Formula: C19H15F3N2O2S
SMILES:   s1cccc1C(=O)NC1=CC(=CN(Cc2cc(ccc2)C(F)(F)F)C1=O)C
InChI:   InChI=1/C19H15F3N2O2S/c1-12-8-15(23-17(25)16-6-3-7-27-16)18(26)24(10-12)11-13-4-2-5-14(9-13)19(20,21)22/h2-10H,11H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.401 g/mol  logS: -5.23844  SlogP: 4.9047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933423  Sterimol/B1: 2.14065  Sterimol/B2: 2.98085  Sterimol/B3: 4.70328
  Sterimol/B4: 10.5406  Sterimol/L: 15.9982 
 
 Surface and Volume Properties
  Accessible surface: 616.848  Positive charged surface: 269.455  Negative charged surface: 347.393  Volume: 332.75
  Hydrophobic surface: 444.823  Hydrophilic surface: 172.025
 
 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.