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ENAMINE-ZINC04195225

 MMsINC code: MMs01532820
Type: Neutral
Formula: C20H26N2O5S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)Cc2c3c([nH]c2)cccc3)CC(C)C)CC1
InChI:   InChI=1/C20H26N2O5S/c1-14(2)11-22(16-7-8-28(25,26)13-16)19(23)12-27-20(24)9-15-10-21-18-6-4-3-5-17(15)18/h3-6,10,14,16,21H,7-9,11-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -3.37709  SlogP: 1.92527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.083175  Sterimol/B1: 2.29585  Sterimol/B2: 2.53193  Sterimol/B3: 5.48409
  Sterimol/B4: 8.55624  Sterimol/L: 18.3742 
 
 Surface and Volume Properties
  Accessible surface: 673.314  Positive charged surface: 396.414  Negative charged surface: 273.646  Volume: 376.75
  Hydrophobic surface: 464.448  Hydrophilic surface: 208.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.