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ENAMINE-ZINC03326691

 MMsINC code: MMs01373724
Type: Neutral
Formula: C22H27N5O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2n(OCC(=O)NCCc3ccc(OC)cc3)nnc2cc1
InChI:   InChI=1/C22H27N5O5S/c1-31-18-7-5-17(6-8-18)11-12-23-22(28)16-32-27-21-15-19(9-10-20(21)24-25-27)33(29,30)26-13-3-2-4-14-26/h5-10,15H,2-4,11-14,16H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=75.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.554 g/mol  logS: -3.90348  SlogP: 1.40197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242236  Sterimol/B1: 2.75098  Sterimol/B2: 3.32982  Sterimol/B3: 4.30867
  Sterimol/B4: 9.30098  Sterimol/L: 22.9249 
 
 Surface and Volume Properties
  Accessible surface: 788.045  Positive charged surface: 500.975  Negative charged surface: 287.07  Volume: 425.875
  Hydrophobic surface: 603.456  Hydrophilic surface: 184.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.