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ASINEX-ZINC00866136

 MMsINC code: MMs00199628
Type: Neutral
Formula: C20H20ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C20H20ClN3O4S2/c21-17-6-5-13(30(26,27)24-7-9-28-10-8-24)11-15(17)19(25)23-20-16(12-22)14-3-1-2-4-18(14)29-20/h5-6,11H,1-4,7-10H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.982 g/mol  logS: -5.69895  SlogP: 3.42512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321643  Sterimol/B1: 3.51995  Sterimol/B2: 3.70041  Sterimol/B3: 4.06152
  Sterimol/B4: 8.02631  Sterimol/L: 18.9023 
 
 Surface and Volume Properties
  Accessible surface: 681.938  Positive charged surface: 415.257  Negative charged surface: 266.681  Volume: 392.375
  Hydrophobic surface: 530.038  Hydrophilic surface: 151.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.