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PUBCHEM-ZINC02938799

 MMsINC code: MMs02962997
Type: Neutral
Formula: C20H25ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(=O)NCCCOC)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H25ClN2O5S/c1-27-13-3-12-22-20(24)14-19(15-4-8-17(28-2)9-5-15)23-29(25,26)18-10-6-16(21)7-11-18/h4-11,19,23H,3,12-14H2,1-2H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.948 g/mol  logS: -4.17433  SlogP: 3.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717121  Sterimol/B1: 2.37757  Sterimol/B2: 4.10735  Sterimol/B3: 4.72612
  Sterimol/B4: 9.47461  Sterimol/L: 19.9962 
 
 Surface and Volume Properties
  Accessible surface: 716.818  Positive charged surface: 467.591  Negative charged surface: 249.227  Volume: 397.375
  Hydrophobic surface: 606.004  Hydrophilic surface: 110.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.