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CHEMDIV-ZINC02949008

 MMsINC code: MMs00896959
Type: Neutral
Formula: C21H14F3N3S
SMILES:   S(Cc1ccc(F)cc1)c1nc(Nc2cc(F)c(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C21H14F3N3S/c22-14-7-5-13(6-8-14)12-28-21-26-19-4-2-1-3-16(19)20(27-21)25-15-9-10-17(23)18(24)11-15/h1-11H,12H2,(H,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.424 g/mol  logS: -8.34198  SlogP: 6.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525122  Sterimol/B1: 3.11897  Sterimol/B2: 3.41699  Sterimol/B3: 3.86866
  Sterimol/B4: 11.2052  Sterimol/L: 16.3152 
 
 Surface and Volume Properties
  Accessible surface: 631.408  Positive charged surface: 304.036  Negative charged surface: 321.964  Volume: 344.875
  Hydrophobic surface: 558.766  Hydrophilic surface: 72.642
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.