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PUBCHEM-ZINC03019975

 MMsINC code: MMs02980904
Type: Neutral
Formula: C16H24ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NCCC(=O)NCCCN2CCOCC2)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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.904 g/mol  logS: -2.40278  SlogP: 0.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434043  Sterimol/B1: 3.11548  Sterimol/B2: 4.32301  Sterimol/B3: 5.05939
  Sterimol/B4: 5.86957  Sterimol/L: 20.2854 
 
 Surface and Volume Properties
  Accessible surface: 664.759  Positive charged surface: 433.028  Negative charged surface: 231.73  Volume: 345.625
  Hydrophobic surface: 519.891  Hydrophilic surface: 144.868
 
 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


MMs02980905
PUBCHEM-ZINC03019975