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ENAMINE-ZINC03561867

 MMsINC code: MMs01509391
Type: Neutral
Formula: C21H19FN2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H19FN2O4S/c22-18-9-8-16(14-20(18)29(26,27)24-10-12-28-13-11-24)21(25)23-19-7-3-5-15-4-1-2-6-17(15)19/h1-9,14H,10-13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.457 g/mol  logS: -5.73277  SlogP: 3.2521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538107  Sterimol/B1: 3.0314  Sterimol/B2: 3.44806  Sterimol/B3: 5.48741
  Sterimol/B4: 6.3432  Sterimol/L: 18.7992 
 
 Surface and Volume Properties
  Accessible surface: 633.221  Positive charged surface: 360.26  Negative charged surface: 262.604  Volume: 359.625
  Hydrophobic surface: 536.327  Hydrophilic surface: 96.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.