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ENAMINE-ZINC05420869

 MMsINC code: MMs01611024
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(NCCC(=O)N1CCN(CC1)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C20H25N3O4S/c1-27-18-7-5-6-17(16-18)22-12-14-23(15-13-22)20(24)10-11-21-28(25,26)19-8-3-2-4-9-19/h2-9,16,21H,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -3.09233  SlogP: 1.7124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082193  Sterimol/B1: 2.50595  Sterimol/B2: 4.12205  Sterimol/B3: 5.13033
  Sterimol/B4: 6.7806  Sterimol/L: 19.7196 
 
 Surface and Volume Properties
  Accessible surface: 680.118  Positive charged surface: 448.163  Negative charged surface: 231.955  Volume: 374.375
  Hydrophobic surface: 545.852  Hydrophilic surface: 134.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.