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PUBCHEM-ZINC02884207

 MMsINC code: MMs02953473
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC1CCCC1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C22H28N2O4S/c1-17-14-20(12-13-21(17)28-2)29(26,27)24(15-18-8-4-3-5-9-18)16-22(25)23-19-10-6-7-11-19/h3-5,8-9,12-14,19H,6-7,10-11,15-16H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.40568  SlogP: 3.51972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965996  Sterimol/B1: 3.04417  Sterimol/B2: 5.23912  Sterimol/B3: 5.39841
  Sterimol/B4: 8.62761  Sterimol/L: 15.7462 
 
 Surface and Volume Properties
  Accessible surface: 669.906  Positive charged surface: 454.965  Negative charged surface: 214.941  Volume: 402.5
  Hydrophobic surface: 585.901  Hydrophilic surface: 84.005
 
 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.