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ENAMINE-ZINC03344241

 MMsINC code: MMs01385100
Type: Neutral
Formula: C20H18N2O6S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)Nc1cc2OCOc2cc1)c1ccccc1OC
InChI:   InChI=1/C20H18N2O6S2/c1-26-16-6-3-2-5-15(16)22(30(24,25)20-7-4-10-29-20)12-19(23)21-14-8-9-17-18(11-14)28-13-27-17/h2-11H,12-13H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.504 g/mol  logS: -5.08922  SlogP: 3.3194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1022  Sterimol/B1: 2.28313  Sterimol/B2: 3.05062  Sterimol/B3: 5.70249
  Sterimol/B4: 9.12515  Sterimol/L: 18.4611 
 
 Surface and Volume Properties
  Accessible surface: 658.783  Positive charged surface: 390.097  Negative charged surface: 268.686  Volume: 379.125
  Hydrophobic surface: 527.005  Hydrophilic surface: 131.778
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.