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CHEMDIV-ZINC02932976

 MMsINC code: MMs00893717
Type: Neutral
Formula: C22H18FN3S
SMILES:   S(Cc1ccc(F)cc1)c1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H18FN3S/c23-18-12-10-17(11-13-18)15-27-22-25-20-9-5-4-8-19(20)21(26-22)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.471 g/mol  logS: -7.69606  SlogP: 6.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522341  Sterimol/B1: 2.15508  Sterimol/B2: 3.61907  Sterimol/B3: 3.61937
  Sterimol/B4: 9.33974  Sterimol/L: 19.5783 
 
 Surface and Volume Properties
  Accessible surface: 665.568  Positive charged surface: 355.481  Negative charged surface: 304.962  Volume: 357.125
  Hydrophobic surface: 582.48  Hydrophilic surface: 83.088
 
 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.