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PUBCHEM-ZINC01925968

 MMsINC code: MMs02830738
Type: Neutral
Formula: C22H18FNO3S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)\C=C\c1ccc(F)cc1)-c1ccccc1
InChI:   InChI=1/C22H18FNO3S/c1-2-27-22(26)18-14-19(16-6-4-3-5-7-16)28-21(18)24-20(25)13-10-15-8-11-17(23)12-9-15/h3-14H,2H2,1H3,(H,24,25)/b13-10+

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Potential Energy
Epot(MMFF94)=81.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.454 g/mol  logS: -7.2248  SlogP: 5.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00295936  Sterimol/B1: 2.3767  Sterimol/B2: 2.38252  Sterimol/B3: 2.55806
  Sterimol/B4: 12.0685  Sterimol/L: 19.8499 
 
 Surface and Volume Properties
  Accessible surface: 686.821  Positive charged surface: 354.739  Negative charged surface: 332.081  Volume: 363.5
  Hydrophobic surface: 596.533  Hydrophilic surface: 90.288
 
 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.