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PUBCHEM-ZINC06567168

 MMsINC code: MMs03801165
Type: Neutral
Formula: C16H12F5N3OS
SMILES:   s1cccc1C(F)(F)C(O)(Cn1ncnc1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C16H12F5N3OS/c17-15(18,13-2-1-7-26-13)14(25,8-24-10-22-9-23-24)11-3-5-12(6-4-11)16(19,20)21/h1-7,9-10,25H,8H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.348 g/mol  logS: -4.77721  SlogP: 5.2391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152193  Sterimol/B1: 2.24105  Sterimol/B2: 3.20291  Sterimol/B3: 4.19618
  Sterimol/B4: 7.78351  Sterimol/L: 14.356 
 
 Surface and Volume Properties
  Accessible surface: 528.543  Positive charged surface: 256.505  Negative charged surface: 272.038  Volume: 301.125
  Hydrophobic surface: 317.617  Hydrophilic surface: 210.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.