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PUBCHEM-ZINC06578836

 MMsINC code: MMs03806251
Type: Neutral
Formula: C20H18N2O5S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H18N2O5S/c23-11-12-27-13-22-19(28-15-9-5-2-6-10-15)16(18(25)21-20(22)26)17(24)14-7-3-1-4-8-14/h1-10,23H,11-13H2,(H,21,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -5.232  SlogP: 2.3914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200318  Sterimol/B1: 4.0861  Sterimol/B2: 4.2165  Sterimol/B3: 4.72445
  Sterimol/B4: 7.72181  Sterimol/L: 15.5817 
 
 Surface and Volume Properties
  Accessible surface: 613.708  Positive charged surface: 358.051  Negative charged surface: 255.657  Volume: 353.625
  Hydrophobic surface: 411.027  Hydrophilic surface: 202.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.