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CHEMBLOCK-ZINC00083293

 MMsINC code: MMs00495035
Type: Neutral
Formula: C15H12F3N3S
SMILES:   s1c2ncnc(Nc3cc(ccc3)C(F)(F)F)c2c(C)c1C
InChI:   InChI=1/C15H12F3N3S/c1-8-9(2)22-14-12(8)13(19-7-20-14)21-11-5-3-4-10(6-11)15(16,17)18/h3-7H,1-2H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.342 g/mol  logS: -6.01466  SlogP: 5.38204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372405  Sterimol/B1: 2.63725  Sterimol/B2: 2.72452  Sterimol/B3: 3.74283
  Sterimol/B4: 7.38229  Sterimol/L: 15.1529 
 
 Surface and Volume Properties
  Accessible surface: 508.97  Positive charged surface: 230.15  Negative charged surface: 273.382  Volume: 269.375
  Hydrophobic surface: 338.172  Hydrophilic surface: 170.798
 
 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.