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ENAMINE-ZINC03270044

 MMsINC code: MMs01341999
Type: Neutral
Formula: C21H20N2O5S
SMILES:   s1c2c(nc1CCC(OCC(=O)NCc1ccc(cc1)C(OC)=O)=O)cccc2
InChI:   InChI=1/C21H20N2O5S/c1-27-21(26)15-8-6-14(7-9-15)12-22-18(24)13-28-20(25)11-10-19-23-16-4-2-3-5-17(16)29-19/h2-9H,10-13H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.54913  SlogP: 3.14147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0209201  Sterimol/B1: 2.8369  Sterimol/B2: 2.94386  Sterimol/B3: 4.60413
  Sterimol/B4: 5.15458  Sterimol/L: 25.8589 
 
 Surface and Volume Properties
  Accessible surface: 740.749  Positive charged surface: 463.234  Negative charged surface: 277.514  Volume: 376.625
  Hydrophobic surface: 583.596  Hydrophilic surface: 157.153
 
 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.