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ENAMINE-ZINC03480782

 MMsINC code: MMs01465915
Type: Neutral
Formula: C23H21FN2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1cc(F)ccc1C)=O
InChI:   InChI=1/C23H21FN2O5S/c1-16-8-11-18(24)14-21(16)25-22(27)15-31-23(28)17-9-12-20(13-10-17)32(29,30)26(2)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.494 g/mol  logS: -5.95591  SlogP: 3.75472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416921  Sterimol/B1: 2.8534  Sterimol/B2: 4.08196  Sterimol/B3: 5.11265
  Sterimol/B4: 6.77498  Sterimol/L: 21.5329 
 
 Surface and Volume Properties
  Accessible surface: 727.196  Positive charged surface: 408.64  Negative charged surface: 318.556  Volume: 405.5
  Hydrophobic surface: 605.01  Hydrophilic surface: 122.186
 
 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.