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PUBCHEM-ZINC01109185

 MMsINC code: MMs02771773
Type: Neutral
Formula: C24H32N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C24H32N2O4S/c1-17-15-18(2)23(19(3)16-17)31(28,29)26-13-10-21(11-14-26)24(27)25-12-9-20-5-7-22(30-4)8-6-20/h5-8,15-16,21H,9-14H2,1-4H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.596 g/mol  logS: -4.45448  SlogP: 3.38003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341487  Sterimol/B1: 2.53356  Sterimol/B2: 4.23152  Sterimol/B3: 5.24389
  Sterimol/B4: 5.99142  Sterimol/L: 24.4251 
 
 Surface and Volume Properties
  Accessible surface: 745.755  Positive charged surface: 501.298  Negative charged surface: 244.456  Volume: 428.75
  Hydrophobic surface: 656.244  Hydrophilic surface: 89.511
 
 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.