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ASINEX-ZINC01379298

 MMsINC code: MMs00251977
Type: Neutral
Formula: C23H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2-c2ccccc2)cc1
InChI:   InChI=1/C23H21ClN2O3S/c24-18-12-14-19(15-13-18)30(28,29)26-16-6-11-22(26)23(27)25-21-10-5-4-9-20(21)17-7-2-1-3-8-17/h1-5,7-10,12-15,22H,6,11,16H2,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.951 g/mol  logS: -7.00792  SlogP: 4.7988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122928  Sterimol/B1: 2.50218  Sterimol/B2: 4.06742  Sterimol/B3: 5.48988
  Sterimol/B4: 9.12162  Sterimol/L: 17.1895 
 
 Surface and Volume Properties
  Accessible surface: 672.683  Positive charged surface: 337.627  Negative charged surface: 331.099  Volume: 396.625
  Hydrophobic surface: 605.517  Hydrophilic surface: 67.166
 
 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.