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PUBCHEM-ZINC00687769

 MMsINC code: MMs02727740
Type: Neutral
Formula: C16H13BrN2O4S3
SMILES:   Brc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3sccc3)cc2)cc1
InChI:   InChI=1/C16H13BrN2O4S3/c17-12-3-5-13(6-4-12)18-25(20,21)15-9-7-14(8-10-15)19-26(22,23)16-2-1-11-24-16/h1-11,18-19H

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Potential Energy
Epot(MMFF94)=45.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.392 g/mol  logS: -5.76396  SlogP: 4.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186932  Sterimol/B1: 2.82434  Sterimol/B2: 3.8603  Sterimol/B3: 6.07579
  Sterimol/B4: 6.31605  Sterimol/L: 14.5993 
 
 Surface and Volume Properties
  Accessible surface: 616.125  Positive charged surface: 238.235  Negative charged surface: 377.891  Volume: 349.75
  Hydrophobic surface: 448.432  Hydrophilic surface: 167.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.