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ENAMINE-ZINC03553621

 MMsINC code: MMs01505083
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C22H28N2O4S/c1-4-16(2)19-7-5-6-8-20(19)23-22(25)18-10-9-17(3)21(15-18)29(26,27)24-11-13-28-14-12-24/h5-10,15-16H,4,11-14H2,1-3H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -5.42651  SlogP: 3.78172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876997  Sterimol/B1: 2.04374  Sterimol/B2: 2.95077  Sterimol/B3: 5.8948
  Sterimol/B4: 8.61125  Sterimol/L: 17.536 
 
 Surface and Volume Properties
  Accessible surface: 675.293  Positive charged surface: 429.582  Negative charged surface: 245.71  Volume: 393.25
  Hydrophobic surface: 539.066  Hydrophilic surface: 136.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.