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ENAMINE-ZINC03426830

 MMsINC code: MMs01435076
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H28N2O5S/c1-5-24(6-2)30(27,28)20-14-19(13-12-16(20)3)22(26)29-15-21(25)23-17(4)18-10-8-7-9-11-18/h7-14,17H,5-6,15H2,1-4H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -4.76274  SlogP: 3.15522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489075  Sterimol/B1: 2.49533  Sterimol/B2: 2.74198  Sterimol/B3: 6.05968
  Sterimol/B4: 7.83543  Sterimol/L: 19.7115 
 
 Surface and Volume Properties
  Accessible surface: 725.906  Positive charged surface: 439.66  Negative charged surface: 286.246  Volume: 409.5
  Hydrophobic surface: 550.863  Hydrophilic surface: 175.043
 
 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.