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ENAMINE-ZINC03183553

 MMsINC code: MMs01298544
Type: Neutral
Formula: C23H16F3N3S
SMILES:   s1c2c(nc1C(C#N)=C1C=C(N(C(=C1)C)c1cc(ccc1)C(F)(F)F)C)cccc2
InChI:   InChI=1/C23H16F3N3S/c1-14-10-16(19(13-27)22-28-20-8-3-4-9-21(20)30-22)11-15(2)29(14)18-7-5-6-17(12-18)23(24,25)26/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.462 g/mol  logS: -6.86234  SlogP: 7.23158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549548  Sterimol/B1: 3.86926  Sterimol/B2: 4.01224  Sterimol/B3: 4.35824
  Sterimol/B4: 7.68557  Sterimol/L: 17.7352 
 
 Surface and Volume Properties
  Accessible surface: 645.641  Positive charged surface: 264.993  Negative charged surface: 375.251  Volume: 372.125
  Hydrophobic surface: 461.446  Hydrophilic surface: 184.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.