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PUBCHEM-ZINC01141540

 MMsINC code: MMs02778043
Type: Neutral
Formula: C24H24N2O5S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1
InChI:   InChI=1/C24H24N2O5S/c1-17(19-7-4-3-5-8-19)26-32(29,30)23-13-11-22(12-14-23)31-16-24(28)25-21-10-6-9-20(15-21)18(2)27/h3-15,17,26H,16H2,1-2H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -5.67705  SlogP: 4.0417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602547  Sterimol/B1: 2.48905  Sterimol/B2: 4.20148  Sterimol/B3: 6.19744
  Sterimol/B4: 7.31709  Sterimol/L: 19.8356 
 
 Surface and Volume Properties
  Accessible surface: 743.889  Positive charged surface: 404.622  Negative charged surface: 339.267  Volume: 417.375
  Hydrophobic surface: 561.341  Hydrophilic surface: 182.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.