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IFLAB-ZINC02701919

 MMsINC code: MMs01996271
Type: Neutral
Formula: C22H24N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)COc2ccc(cc2C)C)cc1
InChI:   InChI=1/C22H24N4O6S/c1-14-5-10-18(15(2)11-14)32-13-20(27)23-16-6-8-17(9-7-16)33(28,29)26-19-12-21(30-3)25-22(24-19)31-4/h5-12H,13H2,1-4H3,(H,23,27)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.522 g/mol  logS: -5.9558  SlogP: 2.92894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356724  Sterimol/B1: 3.09145  Sterimol/B2: 3.9655  Sterimol/B3: 4.36154
  Sterimol/B4: 8.15875  Sterimol/L: 22.2566 
 
 Surface and Volume Properties
  Accessible surface: 773.777  Positive charged surface: 506.856  Negative charged surface: 266.921  Volume: 420.25
  Hydrophobic surface: 596.294  Hydrophilic surface: 177.483
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.