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ENAMINE-ZINC03215229

 MMsINC code: MMs01309415
Type: Neutral
Formula: C23H20Cl3N3O4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2)cc1C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C23H20Cl3N3O4S/c24-15-4-3-5-16(12-15)28-34(31,32)22-13-17(18(25)14-19(22)26)23(30)27-20-6-1-2-7-21(20)29-8-10-33-11-9-29/h1-7,12-14,28H,8-11H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.855 g/mol  logS: -7.43847  SlogP: 5.5365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149876  Sterimol/B1: 4.06075  Sterimol/B2: 4.3053  Sterimol/B3: 5.36829
  Sterimol/B4: 8.51673  Sterimol/L: 15.2834 
 
 Surface and Volume Properties
  Accessible surface: 672.25  Positive charged surface: 330.06  Negative charged surface: 342.191  Volume: 442.25
  Hydrophobic surface: 562.124  Hydrophilic surface: 110.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.