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CHEMDIV-ZINC03614762

 MMsINC code: MMs00911298
Type: Neutral
Formula: C22H20N2O4S
SMILES:   s1cccc1CC(=O)NC(C(=O)Nc1cc2OCCOc2cc1)c1ccccc1
InChI:   InChI=1/C22H20N2O4S/c25-20(14-17-7-4-12-29-17)24-21(15-5-2-1-3-6-15)22(26)23-16-8-9-18-19(13-16)28-11-10-27-18/h1-9,12-13,21H,10-11,14H2,(H,23,26)(H,24,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -5.41308  SlogP: 3.65347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454192  Sterimol/B1: 2.54791  Sterimol/B2: 3.55448  Sterimol/B3: 4.02679
  Sterimol/B4: 9.09993  Sterimol/L: 20.4323 
 
 Surface and Volume Properties
  Accessible surface: 687.87  Positive charged surface: 410.459  Negative charged surface: 277.41  Volume: 376.875
  Hydrophobic surface: 606.748  Hydrophilic surface: 81.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.