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PUBCHEM-ZINC06456821

 MMsINC code: MMs03743213
Type: Neutral
Formula: C19H17F3N4O2S
SMILES:   S(CCCC(=O)NCc1cccnc1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C19H17F3N4O2S/c20-19(21,22)16-10-14(15-5-2-8-28-15)25-18(26-16)29-9-3-6-17(27)24-12-13-4-1-7-23-11-13/h1-2,4-5,7-8,10-11H,3,6,9,12H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.431 g/mol  logS: -5.849  SlogP: 4.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173484  Sterimol/B1: 2.52171  Sterimol/B2: 4.6254  Sterimol/B3: 4.71562
  Sterimol/B4: 5.00281  Sterimol/L: 22.968 
 
 Surface and Volume Properties
  Accessible surface: 704.685  Positive charged surface: 380.395  Negative charged surface: 324.289  Volume: 360.125
  Hydrophobic surface: 460.286  Hydrophilic surface: 244.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.