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COMGENEX-ZINC04422257

 MMsINC code: MMs01138589
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1CC(N(C(=O)Nc2ccc(OC)cc2)C1c1ccccc1)C(OCC(C)C)=O
InChI:   InChI=1/C22H26N2O4S/c1-15(2)13-28-21(25)19-14-29-20(16-7-5-4-6-8-16)24(19)22(26)23-17-9-11-18(27-3)12-10-17/h4-12,15,19-20H,13-14H2,1-3H3,(H,23,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.30085  SlogP: 4.638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116708  Sterimol/B1: 4.27114  Sterimol/B2: 4.41811  Sterimol/B3: 6.08329
  Sterimol/B4: 8.65105  Sterimol/L: 14.9474 
 
 Surface and Volume Properties
  Accessible surface: 710.185  Positive charged surface: 464.742  Negative charged surface: 245.444  Volume: 397.125
  Hydrophobic surface: 590.064  Hydrophilic surface: 120.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.