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ENAMINE-ZINC03885392

 MMsINC code: MMs01527227
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(N)c(N2CCOCC2)cc1
InChI:   InChI=1/C17H21N3O4S/c1-23-14-4-2-13(3-5-14)19-25(21,22)15-6-7-17(16(18)12-15)20-8-10-24-11-9-20/h2-7,12,19H,8-11,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -3.03687  SlogP: 1.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124377  Sterimol/B1: 2.47949  Sterimol/B2: 3.73287  Sterimol/B3: 4.57173
  Sterimol/B4: 9.34428  Sterimol/L: 14.7284 
 
 Surface and Volume Properties
  Accessible surface: 590.091  Positive charged surface: 425.066  Negative charged surface: 165.026  Volume: 325.25
  Hydrophobic surface: 423.174  Hydrophilic surface: 166.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.