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ENAMINE-ZINC03319350

 MMsINC code: MMs01369211
Type: Neutral
Formula: C22H26N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)NC(C)(C)C)=O)c(OC)cc1
InChI:   InChI=1/C22H26N2O6S/c1-22(2,3)23-20(25)14-30-21(26)17-13-16(9-10-19(17)29-4)31(27,28)24-12-11-15-7-5-6-8-18(15)24/h5-10,13H,11-12,14H2,1-4H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.524 g/mol  logS: -4.89248  SlogP: 2.51807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765853  Sterimol/B1: 2.9325  Sterimol/B2: 5.19386  Sterimol/B3: 6.12775
  Sterimol/B4: 8.31133  Sterimol/L: 16.4361 
 
 Surface and Volume Properties
  Accessible surface: 709.914  Positive charged surface: 466.29  Negative charged surface: 243.625  Volume: 408.125
  Hydrophobic surface: 539.664  Hydrophilic surface: 170.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.