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COMGENEX-ZINC04931566

 MMsINC code: MMs01171236
Type: Neutral
Formula: C22H30N2O4S
SMILES:   s1cccc1CN(C(=O)CNCC1OCCC1)CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H30N2O4S/c1-26-20-8-7-17(13-21(20)27-2)9-10-24(16-19-6-4-12-29-19)22(25)15-23-14-18-5-3-11-28-18/h4,6-8,12-13,18,23H,3,5,9-11,14-16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -3.62378  SlogP: 3.37157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421489  Sterimol/B1: 3.412  Sterimol/B2: 3.6792  Sterimol/B3: 5.74277
  Sterimol/B4: 8.23735  Sterimol/L: 20.8346 
 
 Surface and Volume Properties
  Accessible surface: 745.598  Positive charged surface: 534.98  Negative charged surface: 210.618  Volume: 411.875
  Hydrophobic surface: 665.822  Hydrophilic surface: 79.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.