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ASINEX-ZINC00796827

 MMsINC code: MMs00168063
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C19H21ClN2O3S/c1-14-5-2-3-7-18(14)21-19(23)15-6-4-12-22(13-15)26(24,25)17-10-8-16(20)9-11-17/h2-3,5,7-11,15H,4,6,12-13H2,1H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -4.49849  SlogP: 3.68782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558657  Sterimol/B1: 3.22032  Sterimol/B2: 3.70181  Sterimol/B3: 4.45199
  Sterimol/B4: 6.34084  Sterimol/L: 18.3454 
 
 Surface and Volume Properties
  Accessible surface: 630.602  Positive charged surface: 331.261  Negative charged surface: 299.341  Volume: 354.125
  Hydrophobic surface: 555.689  Hydrophilic surface: 74.913
 
 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.