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PUBCHEM-ZINC03875131

 MMsINC code: MMs03082804
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.563 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: 0.068075  Sterimol/B1: 1.969  Sterimol/B2: 3.55536  Sterimol/B3: 5.79687
  Sterimol/B4: 9.57653  Sterimol/L: 21.1857 
 
 Surface and Volume Properties
  Accessible surface: 762.548  Positive charged surface: 545.808  Negative charged surface: 216.741  Volume: 431.5
  Hydrophobic surface: 549.314  Hydrophilic surface: 213.234
 
 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.