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KEYORGANICS-ZINC04024706

 MMsINC code: MMs02116942
Type: Neutral
Formula: C16H17F3N2OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C=1NC(=O)C=C(N=1)C(C)(C)C
InChI:   InChI=1/C16H17F3N2OS/c1-15(2,3)12-8-13(22)21-14(20-12)23-9-10-5-4-6-11(7-10)16(17,18)19/h4-8H,9H2,1-3H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.385 g/mol  logS: -5.45036  SlogP: 4.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10867  Sterimol/B1: 3.45202  Sterimol/B2: 3.85113  Sterimol/B3: 4.55383
  Sterimol/B4: 6.37797  Sterimol/L: 15.5356 
 
 Surface and Volume Properties
  Accessible surface: 561.46  Positive charged surface: 261.476  Negative charged surface: 299.984  Volume: 297.375
  Hydrophobic surface: 280.48  Hydrophilic surface: 280.98
 
 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.