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PUBCHEM-ZINC01116903

 MMsINC code: MMs02773189
Type: Neutral
Formula: C22H25ClN2O6S
SMILES:   Clc1cc(C)c(OCC(=O)NC2CCCCC2)cc1S(=O)(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C22H25ClN2O6S/c1-14-9-17(23)21(11-19(14)29-12-22(26)24-15-5-3-2-4-6-15)32(27,28)25-16-7-8-18-20(10-16)31-13-30-18/h7-11,15,25H,2-6,12-13H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.969 g/mol  logS: -5.59067  SlogP: 4.00562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096818  Sterimol/B1: 2.41153  Sterimol/B2: 2.47545  Sterimol/B3: 6.98156
  Sterimol/B4: 11.4891  Sterimol/L: 17.165 
 
 Surface and Volume Properties
  Accessible surface: 724.535  Positive charged surface: 449.362  Negative charged surface: 275.174  Volume: 415
  Hydrophobic surface: 547.841  Hydrophilic surface: 176.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.