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ENAMINE-ZINC03612870

 MMsINC code: MMs01524535
Type: Neutral
Formula: C19H19Cl2N3O5S
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C19H19Cl2N3O5S/c20-14-5-8-17(16(21)11-14)29-12-18(25)22-23-19(26)13-3-6-15(7-4-13)30(27,28)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2,(H,22,25)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.349 g/mol  logS: -5.59474  SlogP: 2.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033817  Sterimol/B1: 2.40655  Sterimol/B2: 4.31769  Sterimol/B3: 4.32087
  Sterimol/B4: 7.40242  Sterimol/L: 22.9994 
 
 Surface and Volume Properties
  Accessible surface: 721.442  Positive charged surface: 355.117  Negative charged surface: 366.326  Volume: 391
  Hydrophobic surface: 559.063  Hydrophilic surface: 162.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.