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IFLAB-ZINC04120461

 MMsINC code: MMs02018068
Type: Neutral
Formula: C18H15F3N2OS
SMILES:   S(Cc1ccc(cc1)C(F)(F)F)C1=NCCN1C(=O)c1ccccc1
InChI:   InChI=1/C18H15F3N2OS/c19-18(20,21)15-8-6-13(7-9-15)12-25-17-22-10-11-23(17)16(24)14-4-2-1-3-5-14/h1-9H,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.391 g/mol  logS: -5.92823  SlogP: 5.0285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371289  Sterimol/B1: 3.51423  Sterimol/B2: 3.61032  Sterimol/B3: 3.65138
  Sterimol/B4: 6.85024  Sterimol/L: 18.672 
 
 Surface and Volume Properties
  Accessible surface: 587.216  Positive charged surface: 297.023  Negative charged surface: 290.193  Volume: 314.25
  Hydrophobic surface: 410.791  Hydrophilic surface: 176.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.