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PUBCHEM-ZINC01051147

 MMsINC code: MMs02761269
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1
InChI:   InChI=1/C23H28N2O5S/c1-16-13-21(31(28,29)25-19-8-4-3-5-9-19)11-12-22(16)30-15-23(27)24-20-10-6-7-18(14-20)17(2)26/h6-7,10-14,19,25H,3-5,8-9,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -5.21355  SlogP: 3.82612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746455  Sterimol/B1: 2.31879  Sterimol/B2: 3.53402  Sterimol/B3: 5.45691
  Sterimol/B4: 8.93586  Sterimol/L: 20.0126 
 
 Surface and Volume Properties
  Accessible surface: 740.408  Positive charged surface: 462.305  Negative charged surface: 278.103  Volume: 416.375
  Hydrophobic surface: 576.428  Hydrophilic surface: 163.98
 
 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.