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ENAMINE-ZINC03481034

 MMsINC code: MMs01466035
Type: Neutral
Formula: C23H21FN2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OC(C(=O)Nc1ccccc1F)C)=O
InChI:   InChI=1/C23H21FN2O5S/c1-16(22(27)25-21-11-7-6-10-20(21)24)31-23(28)17-12-14-19(15-13-17)32(29,30)26(2)18-8-4-3-5-9-18/h3-16H,1-2H3,(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.494 g/mol  logS: -6.12265  SlogP: 3.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067438  Sterimol/B1: 2.31084  Sterimol/B2: 4.50488  Sterimol/B3: 5.55278
  Sterimol/B4: 8.09229  Sterimol/L: 21.1789 
 
 Surface and Volume Properties
  Accessible surface: 722.054  Positive charged surface: 392.764  Negative charged surface: 329.29  Volume: 405
  Hydrophobic surface: 585.001  Hydrophilic surface: 137.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.