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CHEMDIV-ZINC06809796

 MMsINC code: MMs01037448
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)Cc2c3cc(ccc3oc2)C)cc1
InChI:   InChI=1/C22H24N2O4S/c1-16-5-10-21-20(13-16)17(15-28-21)14-22(25)23-18-6-8-19(9-7-18)29(26,27)24-11-3-2-4-12-24/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -6.0033  SlogP: 4.09699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064189  Sterimol/B1: 1.98936  Sterimol/B2: 3.5739  Sterimol/B3: 4.75425
  Sterimol/B4: 8.08302  Sterimol/L: 19.7909 
 
 Surface and Volume Properties
  Accessible surface: 683.902  Positive charged surface: 424.823  Negative charged surface: 255.563  Volume: 384
  Hydrophobic surface: 580.059  Hydrophilic surface: 103.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.