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ENAMINE-ZINC03369542

 MMsINC code: MMs01400888
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(=O)(=O)(\C=C/1\NC(=O)NC(C\1C(OCC)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H20N2O5S/c1-2-27-19(23)17-16(13-28(25,26)15-11-7-4-8-12-15)21-20(24)22-18(17)14-9-5-3-6-10-14/h3-13,17-18H,2H2,1H3,(H2,21,22,24)/b16-13+/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.28608  SlogP: 2.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205933  Sterimol/B1: 3.23682  Sterimol/B2: 3.59812  Sterimol/B3: 4.78295
  Sterimol/B4: 7.2453  Sterimol/L: 14.4467 
 
 Surface and Volume Properties
  Accessible surface: 567.074  Positive charged surface: 339.968  Negative charged surface: 227.106  Volume: 353.625
  Hydrophobic surface: 391.294  Hydrophilic surface: 175.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.