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KEYORGANICS-ZINC04050699

 MMsINC code: MMs02118971
Type: Neutral
Formula: C19H18F3N3O2S
SMILES:   S(C)C1=Nc2c(cc(OC)c(OC)c2)C(=N)N1Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H18F3N3O2S/c1-26-15-8-13-14(9-16(15)27-2)24-18(28-3)25(17(13)23)10-11-5-4-6-12(7-11)19(20,21)22/h4-9,23H,10H2,1-3H3/b23-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.432 g/mol  logS: -6.25927  SlogP: 5.49217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242011  Sterimol/B1: 2.38004  Sterimol/B2: 3.89203  Sterimol/B3: 5.16598
  Sterimol/B4: 11.1811  Sterimol/L: 13.4422 
 
 Surface and Volume Properties
  Accessible surface: 620.423  Positive charged surface: 365.776  Negative charged surface: 254.647  Volume: 350.875
  Hydrophobic surface: 423.885  Hydrophilic surface: 196.538
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.