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PUBCHEM-ZINC02890172

 MMsINC code: MMs02954947
Type: Neutral
Formula: C13H17ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NCCC(=O)N2CCOCC2)cc1
InChI:   InChI=1/C13H17ClN2O4S/c14-11-1-3-12(4-2-11)21(18,19)15-6-5-13(17)16-7-9-20-10-8-16/h1-4,15H,5-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.808 g/mol  logS: -2.19713  SlogP: 0.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635322  Sterimol/B1: 2.87028  Sterimol/B2: 3.9657  Sterimol/B3: 4.91245
  Sterimol/B4: 5.48906  Sterimol/L: 16.1325 
 
 Surface and Volume Properties
  Accessible surface: 543.853  Positive charged surface: 320.492  Negative charged surface: 223.361  Volume: 281.875
  Hydrophobic surface: 418.807  Hydrophilic surface: 125.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.