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ENAMINE-ZINC03246778

 MMsINC code: MMs01328237
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCC(=O)N1c2c(CC1C)cccc2)=O
InChI:   InChI=1/C22H24N2O6S/c1-16-14-18-4-2-3-5-20(18)24(16)21(25)15-30-22(26)17-6-8-19(9-7-17)31(27,28)23-10-12-29-13-11-23/h2-9,16H,10-15H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -4.37317  SlogP: 1.84207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294076  Sterimol/B1: 2.3284  Sterimol/B2: 2.93965  Sterimol/B3: 4.72528
  Sterimol/B4: 8.16458  Sterimol/L: 20.5809 
 
 Surface and Volume Properties
  Accessible surface: 703.162  Positive charged surface: 441.855  Negative charged surface: 261.307  Volume: 397
  Hydrophobic surface: 550.305  Hydrophilic surface: 152.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.