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MAYBRIDGE-ZINC01036004

 MMsINC code: MMs02151544
Type: Neutral
Formula: C20H26N2O5S
SMILES:   S(=O)(=O)(Nc1cc(OCC)c(N2CCOCC2)cc1OCC)c1ccccc1
InChI:   InChI=1/C20H26N2O5S/c1-3-26-19-15-18(22-10-12-25-13-11-22)20(27-4-2)14-17(19)21-28(23,24)16-8-6-5-7-9-16/h5-9,14-15,21H,3-4,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -4.02079  SlogP: 3.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259482  Sterimol/B1: 2.32466  Sterimol/B2: 3.03803  Sterimol/B3: 6.34075
  Sterimol/B4: 12.0982  Sterimol/L: 14.5222 
 
 Surface and Volume Properties
  Accessible surface: 675.689  Positive charged surface: 472.488  Negative charged surface: 203.201  Volume: 375.125
  Hydrophobic surface: 526.682  Hydrophilic surface: 149.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.