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ENAMINE-ZINC03404243

 MMsINC code: MMs01421665
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COC(=O)c1ccccc1O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O6S/c1-15-6-8-16(9-7-15)29(26,27)22-12-10-21(11-13-22)19(24)14-28-20(25)17-4-2-3-5-18(17)23/h2-9,23H,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -3.8019  SlogP: 1.39052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665668  Sterimol/B1: 2.46697  Sterimol/B2: 3.08707  Sterimol/B3: 5.46829
  Sterimol/B4: 7.60887  Sterimol/L: 20.9858 
 
 Surface and Volume Properties
  Accessible surface: 683.058  Positive charged surface: 413.802  Negative charged surface: 269.256  Volume: 374
  Hydrophobic surface: 520.77  Hydrophilic surface: 162.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.