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ASINEX-ZINC00796831

 MMsINC code: MMs00168065
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C19H21ClN2O3S/c1-14-4-2-6-17(12-14)21-19(23)15-5-3-11-22(13-15)26(24,25)18-9-7-16(20)8-10-18/h2,4,6-10,12,15H,3,5,11,13H2,1H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -4.81194  SlogP: 3.68782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517467  Sterimol/B1: 3.43997  Sterimol/B2: 4.34366  Sterimol/B3: 5.07209
  Sterimol/B4: 5.38082  Sterimol/L: 19.0878 
 
 Surface and Volume Properties
  Accessible surface: 633.359  Positive charged surface: 337.595  Negative charged surface: 295.764  Volume: 353.375
  Hydrophobic surface: 545.697  Hydrophilic surface: 87.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.