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PUBCHEM-ZINC03117150

 MMsINC code: MMs02995976
Type: Neutral
Formula: C15H15F3N4O2S2
SMILES:   s1c(nnc1SCC)NC(=O)CC(NC(=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C15H15F3N4O2S2/c1-2-25-14-22-21-13(26-14)20-11(23)8-10(9-6-4-3-5-7-9)19-12(24)15(16,17)18/h3-7,10H,2,8H2,1H3,(H,19,24)(H,20,21,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.437 g/mol  logS: -6.38091  SlogP: 3.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459736  Sterimol/B1: 3.47605  Sterimol/B2: 3.74207  Sterimol/B3: 4.81649
  Sterimol/B4: 5.97289  Sterimol/L: 19.4809 
 
 Surface and Volume Properties
  Accessible surface: 636.372  Positive charged surface: 294.462  Negative charged surface: 341.909  Volume: 327.25
  Hydrophobic surface: 347.646  Hydrophilic surface: 288.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.