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PUBCHEM-ZINC01170264

 MMsINC code: MMs02782420
Type: Neutral
Formula: C20H18BrN3O3S
SMILES:   Brc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C20H18BrN3O3S/c21-17-8-10-18(11-9-17)24(28(26,27)19-6-2-1-3-7-19)15-20(25)23-14-16-5-4-12-22-13-16/h1-13H,14-15H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=79.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.352 g/mol  logS: -4.89502  SlogP: 3.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845352  Sterimol/B1: 2.80314  Sterimol/B2: 3.28135  Sterimol/B3: 4.83572
  Sterimol/B4: 11.4083  Sterimol/L: 17.199 
 
 Surface and Volume Properties
  Accessible surface: 681.601  Positive charged surface: 357.727  Negative charged surface: 323.875  Volume: 379.375
  Hydrophobic surface: 578.021  Hydrophilic surface: 103.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.