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ENAMINE-ZINC03437118

 MMsINC code: MMs01441353
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C(=O)C)=O
InChI:   InChI=1/C22H24N2O6S/c1-16(25)19-7-3-4-8-20(19)23-21(26)15-30-22(27)17-9-11-18(12-10-17)31(28,29)24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -4.74302  SlogP: 2.8593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225453  Sterimol/B1: 3.69266  Sterimol/B2: 3.88551  Sterimol/B3: 3.9488
  Sterimol/B4: 6.7574  Sterimol/L: 21.7683 
 
 Surface and Volume Properties
  Accessible surface: 720.01  Positive charged surface: 435.502  Negative charged surface: 284.508  Volume: 399.875
  Hydrophobic surface: 561.691  Hydrophilic surface: 158.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.