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ENAMINE-ZINC03455484

 MMsINC code: MMs01453684
Type: Neutral
Formula: C22H22N2O6S2
SMILES:   s1c2c(nc1COC(=O)C1CCN(S(=O)(=O)c3ccccc3C(OC)=O)CC1)cccc2
InChI:   InChI=1/C22H22N2O6S2/c1-29-22(26)16-6-2-5-9-19(16)32(27,28)24-12-10-15(11-13-24)21(25)30-14-20-23-17-7-3-4-8-18(17)31-20/h2-9,15H,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.558 g/mol  logS: -4.68203  SlogP: 3.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528003  Sterimol/B1: 2.96135  Sterimol/B2: 3.0094  Sterimol/B3: 5.67909
  Sterimol/B4: 7.0701  Sterimol/L: 22.3364 
 
 Surface and Volume Properties
  Accessible surface: 744.519  Positive charged surface: 458.561  Negative charged surface: 285.958  Volume: 410.375
  Hydrophobic surface: 618.519  Hydrophilic surface: 126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.