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ENAMINE-ZINC03426723

 MMsINC code: MMs01434969
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)N(Cc1ccccc1)C)=O
InChI:   InChI=1/C22H28N2O5S/c1-5-24(6-2)30(27,28)20-14-19(13-12-17(20)3)22(26)29-16-21(25)23(4)15-18-10-8-7-9-11-18/h7-14H,5-6,15-16H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -4.32954  SlogP: 3.10732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763968  Sterimol/B1: 2.5667  Sterimol/B2: 3.49434  Sterimol/B3: 6.04693
  Sterimol/B4: 7.21668  Sterimol/L: 18.6729 
 
 Surface and Volume Properties
  Accessible surface: 713.687  Positive charged surface: 456.211  Negative charged surface: 257.476  Volume: 411
  Hydrophobic surface: 561.534  Hydrophilic surface: 152.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.