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ASINEX-ZINC04917759

 MMsINC code: MMs00404499
Type: Neutral
Formula: C19H15ClN2O2S
SMILES:   Clc1cc(NC(=O)c2sccc2)ccc1NC(=O)Cc1ccccc1
InChI:   InChI=1/C19H15ClN2O2S/c20-15-12-14(21-19(24)17-7-4-10-25-17)8-9-16(15)22-18(23)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,21,24)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.86 g/mol  logS: -5.92729  SlogP: 4.83497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496786  Sterimol/B1: 2.30993  Sterimol/B2: 3.54839  Sterimol/B3: 4.07223
  Sterimol/B4: 7.55149  Sterimol/L: 19.1807 
 
 Surface and Volume Properties
  Accessible surface: 626.502  Positive charged surface: 297.166  Negative charged surface: 329.336  Volume: 331.75
  Hydrophobic surface: 555.936  Hydrophilic surface: 70.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.