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ENAMINE-ZINC03184098

 MMsINC code: MMs01298766
Type: Ionized
Formula: C23H25ClN3O4S2+
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)NCC([NH+]1CCOCC1)c1sccc1
InChI:   InChI=1/C23H24ClN3O4S2/c24-19-7-1-2-8-20(19)26-33(29,30)18-6-3-5-17(15-18)23(28)25-16-21(22-9-4-14-32-22)27-10-12-31-13-11-27/h1-9,14-15,21,26H,10-13,16H2,(H,25,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.055 g/mol  logS: -5.66669  SlogP: 2.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158916  Sterimol/B1: 2.86744  Sterimol/B2: 4.18127  Sterimol/B3: 5.84341
  Sterimol/B4: 7.34639  Sterimol/L: 14.9753 
 
 Surface and Volume Properties
  Accessible surface: 684.779  Positive charged surface: 412.721  Negative charged surface: 272.058  Volume: 448.375
  Hydrophobic surface: 569.462  Hydrophilic surface: 115.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01298765
ENAMINE-ZINC03184098