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PUBCHEM-ZINC01286686

 MMsINC code: MMs02794647
Type: Neutral
Formula: C16H14F3N3OS
SMILES:   S(CC(=O)Nc1ccccc1C(F)(F)F)c1ncnc2c1CCC2
InChI:   InChI=1/C16H14F3N3OS/c17-16(18,19)11-5-1-2-6-13(11)22-14(23)8-24-15-10-4-3-7-12(10)20-9-21-15/h1-2,5-6,9H,3-4,7-8H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.368 g/mol  logS: -5.24697  SlogP: 4.02634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200036  Sterimol/B1: 2.58132  Sterimol/B2: 3.20916  Sterimol/B3: 3.33926
  Sterimol/B4: 6.49813  Sterimol/L: 17.1363 
 
 Surface and Volume Properties
  Accessible surface: 565.668  Positive charged surface: 312.867  Negative charged surface: 252.801  Volume: 294.25
  Hydrophobic surface: 355.404  Hydrophilic surface: 210.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.