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ENAMINE-ZINC05510780

 MMsINC code: MMs01618451
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(C)c1ccccc1OC
InChI:   InChI=1/C20H24N2O5S/c1-15(18-8-3-4-9-19(18)26-2)21-20(23)16-6-5-7-17(14-16)28(24,25)22-10-12-27-13-11-22/h3-9,14-15H,10-13H2,1-2H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -3.88154  SlogP: 2.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040276  Sterimol/B1: 2.25566  Sterimol/B2: 3.55768  Sterimol/B3: 5.92058
  Sterimol/B4: 6.64296  Sterimol/L: 18.5911 
 
 Surface and Volume Properties
  Accessible surface: 662.998  Positive charged surface: 432.919  Negative charged surface: 230.079  Volume: 370.125
  Hydrophobic surface: 543.855  Hydrophilic surface: 119.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.