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ASINEX-ZINC03878404

 MMsINC code: MMs00291287
Type: Neutral
Formula: C17H13F3N2S
SMILES:   s1c(-c2ccccc2)c(nc1Nc1ccccc1C)C(F)(F)F
InChI:   InChI=1/C17H13F3N2S/c1-11-7-5-6-10-13(11)21-16-22-15(17(18,19)20)14(23-16)12-8-3-2-4-9-12/h2-10H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.365 g/mol  logS: -6.24169  SlogP: 6.19242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338106  Sterimol/B1: 2.10688  Sterimol/B2: 2.80904  Sterimol/B3: 3.44094
  Sterimol/B4: 6.64741  Sterimol/L: 16.4527 
 
 Surface and Volume Properties
  Accessible surface: 524.402  Positive charged surface: 240.708  Negative charged surface: 283.695  Volume: 289.75
  Hydrophobic surface: 422.02  Hydrophilic surface: 102.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.