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ENAMINE-ZINC03391050

 MMsINC code: MMs01413521
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)Nc1ccccc1OC)=O
InChI:   InChI=1/C20H22N2O6S/c1-27-18-10-3-2-9-17(18)21-19(23)14-28-20(24)15-7-6-8-16(13-15)29(25,26)22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -4.27936  SlogP: 2.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354502  Sterimol/B1: 2.54057  Sterimol/B2: 3.77443  Sterimol/B3: 4.65029
  Sterimol/B4: 7.79896  Sterimol/L: 19.8822 
 
 Surface and Volume Properties
  Accessible surface: 696.258  Positive charged surface: 455.735  Negative charged surface: 240.523  Volume: 372.625
  Hydrophobic surface: 550.589  Hydrophilic surface: 145.669
 
 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.