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CHEMDIV-ZINC05034004

 MMsINC code: MMs00981079
Type: Neutral
Formula: C22H18FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCc2c(C1)cccc2)-c1ccccc1F)C
InChI:   InChI=1/C22H18FN3OS/c1-25-22-17(20(24-25)16-8-4-5-9-18(16)23)12-19(28-22)21(27)26-11-10-14-6-2-3-7-15(14)13-26/h2-9,12H,10-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.47 g/mol  logS: -6.81485  SlogP: 5.26497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875438  Sterimol/B1: 1.969  Sterimol/B2: 3.22113  Sterimol/B3: 4.98431
  Sterimol/B4: 9.22199  Sterimol/L: 17.1555 
 
 Surface and Volume Properties
  Accessible surface: 633.688  Positive charged surface: 364.052  Negative charged surface: 263.883  Volume: 357.25
  Hydrophobic surface: 580.496  Hydrophilic surface: 53.192
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.