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PUBCHEM-ZINC01163965

 MMsINC code: MMs02781455
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C22H28N2O4S/c1-28-20-12-14-21(15-13-20)29(26,27)24(16-18-8-4-2-5-9-18)17-22(25)23-19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16-17H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.76043  SlogP: 3.6014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118523  Sterimol/B1: 2.19466  Sterimol/B2: 3.01876  Sterimol/B3: 5.71283
  Sterimol/B4: 12.082  Sterimol/L: 16.4012 
 
 Surface and Volume Properties
  Accessible surface: 690.406  Positive charged surface: 465.902  Negative charged surface: 224.504  Volume: 397
  Hydrophobic surface: 603.822  Hydrophilic surface: 86.584
 
 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.