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ENAMINE-ZINC03592102

 MMsINC code: MMs01519022
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1c(cccc1C)C(C)C
InChI:   InChI=1/C22H28N2O4S/c1-15(2)19-7-5-6-17(4)21(19)23-22(25)18-9-8-16(3)20(14-18)29(26,27)24-10-12-28-13-11-24/h5-9,14-15H,10-13H2,1-4H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -5.07176  SlogP: 3.70004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433868  Sterimol/B1: 2.61943  Sterimol/B2: 2.76004  Sterimol/B3: 4.62805
  Sterimol/B4: 7.92274  Sterimol/L: 17.8916 
 
 Surface and Volume Properties
  Accessible surface: 664.434  Positive charged surface: 422.504  Negative charged surface: 241.93  Volume: 394.625
  Hydrophobic surface: 541.335  Hydrophilic surface: 123.099
 
 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.