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CHEMBRIDGE-ZINC01221329

 MMsINC code: MMs00690339
Type: Neutral
Formula: C20H17FN2OS
SMILES:   s1c(cnc1NC(=O)\C=C\c1cc(ccc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H17FN2OS/c1-14-3-2-4-15(11-14)7-10-19(24)23-20-22-13-18(25-20)12-16-5-8-17(21)9-6-16/h2-11,13H,12H2,1H3,(H,22,23,24)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.433 g/mol  logS: -6.05681  SlogP: 4.83329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415752  Sterimol/B1: 2.39336  Sterimol/B2: 4.14368  Sterimol/B3: 4.32352
  Sterimol/B4: 5.79803  Sterimol/L: 20.0173 
 
 Surface and Volume Properties
  Accessible surface: 630.16  Positive charged surface: 339.522  Negative charged surface: 290.638  Volume: 331
  Hydrophobic surface: 558.815  Hydrophilic surface: 71.345
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.