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ENAMINE-ZINC03433740

 MMsINC code: MMs01439144
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCC(=O)NC(C)(C)C)=O
InChI:   InChI=1/C22H26N2O5S/c1-22(2,3)23-20(25)15-29-21(26)17-9-6-10-19(13-17)30(27,28)24-12-11-16-7-4-5-8-18(16)14-24/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.78614  SlogP: 2.77147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383735  Sterimol/B1: 4.28016  Sterimol/B2: 4.28326  Sterimol/B3: 4.47979
  Sterimol/B4: 5.33421  Sterimol/L: 22.2902 
 
 Surface and Volume Properties
  Accessible surface: 721.285  Positive charged surface: 427.804  Negative charged surface: 293.481  Volume: 400.125
  Hydrophobic surface: 540.672  Hydrophilic surface: 180.613
 
 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.