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ASINEX-ZINC04944026

 MMsINC code: MMs00408602
Type: Neutral
Formula: C17H25ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCCOC)ccc1OCC
InChI:   InChI=1/C17H25ClN2O5S/c1-3-25-16-7-6-14(11-15(16)18)26(22,23)20-9-4-5-13(12-20)17(21)19-8-10-24-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.915 g/mol  logS: -3.03439  SlogP: 1.902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122955  Sterimol/B1: 2.32584  Sterimol/B2: 4.35602  Sterimol/B3: 4.51633
  Sterimol/B4: 9.94321  Sterimol/L: 16.6578 
 
 Surface and Volume Properties
  Accessible surface: 663.074  Positive charged surface: 446.489  Negative charged surface: 216.585  Volume: 362.25
  Hydrophobic surface: 539.115  Hydrophilic surface: 123.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.