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PUBCHEM-ZINC03019975

 MMsINC code: MMs02980905
Type: Ionized
Formula: C16H25ClN3O4S+
SMILES:   Clc1ccc(S(=O)(=O)NCCC(=O)NCCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C16H24ClN3O4S/c17-14-2-4-15(5-3-14)25(22,23)19-8-6-16(21)18-7-1-9-20-10-12-24-13-11-20/h2-5,19H,1,6-13H2,(H,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.912 g/mol  logS: -2.37839  SlogP: -0.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057662  Sterimol/B1: 2.90939  Sterimol/B2: 4.76271  Sterimol/B3: 4.95381
  Sterimol/B4: 5.25238  Sterimol/L: 20.1411 
 
 Surface and Volume Properties
  Accessible surface: 667.685  Positive charged surface: 445.703  Negative charged surface: 221.982  Volume: 353.375
  Hydrophobic surface: 498.637  Hydrophilic surface: 169.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02980904
PUBCHEM-ZINC03019975