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PUBCHEM-ZINC01147670

 MMsINC code: MMs02779243
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cccc(C)c1C)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-16-9-11-20(12-10-16)29(26,27)24(21-8-4-6-17(2)18(21)3)15-22(25)23-14-19-7-5-13-28-19/h4,6,8-12,19H,5,7,13-15H2,1-3H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -5.0982  SlogP: 3.10236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825423  Sterimol/B1: 2.5572  Sterimol/B2: 3.27511  Sterimol/B3: 5.50761
  Sterimol/B4: 9.34148  Sterimol/L: 18.6733 
 
 Surface and Volume Properties
  Accessible surface: 686.528  Positive charged surface: 455.041  Negative charged surface: 231.487  Volume: 397.625
  Hydrophobic surface: 593.339  Hydrophilic surface: 93.189
 
 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.