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ENAMINE-ZINC03344490

 MMsINC code: MMs01385267
Type: Neutral
Formula: C24H19FN2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCc1ccc(cc1)C#N)=O)cccc2)c1ccccc1F
InChI:   InChI=1/C24H19FN2O4S/c25-21-7-3-4-8-23(21)32(29,30)27-15-20-6-2-1-5-19(20)13-22(27)24(28)31-16-18-11-9-17(14-26)10-12-18/h1-12,22H,13,15-16H2/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.49 g/mol  logS: -6.07219  SlogP: 4.08915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117272  Sterimol/B1: 2.097  Sterimol/B2: 2.7979  Sterimol/B3: 6.13536
  Sterimol/B4: 9.54037  Sterimol/L: 18.4815 
 
 Surface and Volume Properties
  Accessible surface: 682.703  Positive charged surface: 365.59  Negative charged surface: 317.113  Volume: 397.125
  Hydrophobic surface: 537.649  Hydrophilic surface: 145.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.