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NCID-ZINC01656678

 MMsINC code: MMs02295043
Type: Neutral
Formula: C16H14ClF3N6O2S2
SMILES:   Clc1ccc(N\C(=N\S(=O)(=O)c2sc(cc2)-c2nn(C)c(c2)C(F)(F)F)\NN)c
c1
InChI:   InChI=1/C16H14ClF3N6O2S2/c1-26-13(16(18,19)20)8-11(24-26)12-6-7-14(29-12)30(27,28)25-15(23-21)22-10-4-2-9(17)3-5-10/h2-8H,21H2,1H3,(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.907 g/mol  logS: -6.25863  SlogP: 4.1116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722129  Sterimol/B1: 2.83304  Sterimol/B2: 5.35464  Sterimol/B3: 5.69548
  Sterimol/B4: 6.96778  Sterimol/L: 17.238 
 
 Surface and Volume Properties
  Accessible surface: 687.443  Positive charged surface: 298.442  Negative charged surface: 389.001  Volume: 365.5
  Hydrophobic surface: 408.323  Hydrophilic surface: 279.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.