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PUBCHEM-ZINC03806104

 MMsINC code: MMs03076833
Type: Neutral
Formula: C22H36N2O5S
SMILES:   S(=O)(=O)(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O)CCCC
InChI:   InChI=1/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.605 g/mol  logS: -3.6332  SlogP: 2.95047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420151  Sterimol/B1: 2.06032  Sterimol/B2: 4.11322  Sterimol/B3: 4.68434
  Sterimol/B4: 9.5433  Sterimol/L: 22.4106 
 
 Surface and Volume Properties
  Accessible surface: 776.496  Positive charged surface: 561.671  Negative charged surface: 214.825  Volume: 430.75
  Hydrophobic surface: 577.698  Hydrophilic surface: 198.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.