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PUBCHEM-ZINC03022528

 MMsINC code: MMs02981488
Type: Neutral
Formula: C23H23FN2O5S
SMILES:   S(=O)(=O)(NCc1ccc(OC)cc1)c1cc(ccc1F)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C23H23FN2O5S/c1-3-31-20-11-7-18(8-12-20)26-23(27)17-6-13-21(24)22(14-17)32(28,29)25-15-16-4-9-19(30-2)10-5-16/h4-14,25H,3,15H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.51 g/mol  logS: -5.6837  SlogP: 4.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412354  Sterimol/B1: 2.24698  Sterimol/B2: 4.50073  Sterimol/B3: 4.6028
  Sterimol/B4: 7.0494  Sterimol/L: 25.0545 
 
 Surface and Volume Properties
  Accessible surface: 751.213  Positive charged surface: 442.581  Negative charged surface: 308.632  Volume: 409.125
  Hydrophobic surface: 587.85  Hydrophilic surface: 163.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.