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AURORAFEINCHEMIE-ZINC04985113

 MMsINC code: MMs00471937
Type: Neutral
Formula: C22H26N2O4S
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)N1CCC(CC1)C)=O
InChI:   InChI=1/C22H26N2O4S/c1-16-9-11-24(12-10-16)20(25)15-28-22(27)18(14-17-6-3-2-4-7-17)23-21(26)19-8-5-13-29-19/h2-8,13,16,18H,9-12,14-15H2,1H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.91117  SlogP: 2.89087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322849  Sterimol/B1: 2.49283  Sterimol/B2: 4.40493  Sterimol/B3: 5.45587
  Sterimol/B4: 6.71031  Sterimol/L: 19.7093 
 
 Surface and Volume Properties
  Accessible surface: 699.367  Positive charged surface: 435.253  Negative charged surface: 264.114  Volume: 392.75
  Hydrophobic surface: 587.232  Hydrophilic surface: 112.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.