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ASINEX-ZINC00713064

 MMsINC code: MMs00152090
Type: Neutral
Formula: C20H20BrN3O4S2
SMILES:   Brc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C20H20BrN3O4S2/c21-16-6-5-13(11-18(16)30(26,27)24-7-9-28-10-8-24)19(25)23-20-15(12-22)14-3-1-2-4-17(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)=112.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.433 g/mol  logS: -6.05505  SlogP: 3.53422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279032  Sterimol/B1: 3.2845  Sterimol/B2: 3.42174  Sterimol/B3: 4.04938
  Sterimol/B4: 6.65359  Sterimol/L: 20.1905 
 
 Surface and Volume Properties
  Accessible surface: 680.903  Positive charged surface: 401.028  Negative charged surface: 279.875  Volume: 399.125
  Hydrophobic surface: 521.539  Hydrophilic surface: 159.364
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.