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ENAMINE-ZINC02643200

 MMsINC code: MMs01270210
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C22H28N2O4S/c1-17-8-11-20(16-21(17)29(26,27)24-12-14-28-15-13-24)22(25)23-18(2)9-10-19-6-4-3-5-7-19/h3-8,11,16,18H,9-10,12-15H2,1-2H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.25487  SlogP: 2.76699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345113  Sterimol/B1: 2.4661  Sterimol/B2: 3.47459  Sterimol/B3: 4.23157
  Sterimol/B4: 7.82268  Sterimol/L: 20.4431 
 
 Surface and Volume Properties
  Accessible surface: 692.653  Positive charged surface: 433.369  Negative charged surface: 259.284  Volume: 396.625
  Hydrophobic surface: 577.568  Hydrophilic surface: 115.085
 
 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.