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ENAMINE-ZINC02645070

 MMsINC code: MMs01271538
Type: Neutral
Formula: C22H19N3O6S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc2nc(oc2cc1)Nc1cc2OCCOc2cc1
InChI:   InChI=1/C22H19N3O6S/c1-28-16-5-2-14(3-6-16)25-32(26,27)17-7-9-19-18(13-17)24-22(31-19)23-15-4-8-20-21(12-15)30-11-10-29-20/h2-9,12-13,25H,10-11H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=91.3365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.475 g/mol  logS: -6.19877  SlogP: 4.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535811  Sterimol/B1: 2.53366  Sterimol/B2: 3.96218  Sterimol/B3: 4.4234
  Sterimol/B4: 10.0886  Sterimol/L: 17.0424 
 
 Surface and Volume Properties
  Accessible surface: 708.229  Positive charged surface: 463.045  Negative charged surface: 245.184  Volume: 387.625
  Hydrophobic surface: 529.274  Hydrophilic surface: 178.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.