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PUBCHEM-ZINC01071800

 MMsINC code: MMs02764028
Type: Neutral
Formula: C26H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCc2c(C1)cccc2)c1cc(C)c(OC)cc1
InChI:   InChI=1/C26H28N2O4S/c1-20-16-24(12-13-25(20)32-2)33(30,31)28(17-21-8-4-3-5-9-21)19-26(29)27-15-14-22-10-6-7-11-23(22)18-27/h3-13,16H,14-15,17-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.586 g/mol  logS: -5.29554  SlogP: 4.31219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109781  Sterimol/B1: 2.35139  Sterimol/B2: 2.87969  Sterimol/B3: 5.37754
  Sterimol/B4: 11.6806  Sterimol/L: 17.2849 
 
 Surface and Volume Properties
  Accessible surface: 735.939  Positive charged surface: 465.164  Negative charged surface: 270.775  Volume: 441.5
  Hydrophobic surface: 667.901  Hydrophilic surface: 68.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.