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ASINEX-ZINC01363708

 MMsINC code: MMs00247692
Type: Neutral
Formula: C19H17BrClN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C19H17BrClN3O3S/c20-15-5-9-17(10-6-15)28(25,26)24-11-1-2-14(12-24)19-22-18(23-27-19)13-3-7-16(21)8-4-13/h3-10,14H,1-2,11-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=68.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.786 g/mol  logS: -7.17828  SlogP: 4.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607712  Sterimol/B1: 2.46918  Sterimol/B2: 4.87143  Sterimol/B3: 5.34464
  Sterimol/B4: 6.59744  Sterimol/L: 20.5297 
 
 Surface and Volume Properties
  Accessible surface: 679.148  Positive charged surface: 290.259  Negative charged surface: 388.889  Volume: 379.125
  Hydrophobic surface: 581.273  Hydrophilic surface: 97.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.