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PUBCHEM-ZINC01143379

 MMsINC code: MMs02778343
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1ccccc1NC(=O)CNS(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H13BrN2O3S/c15-12-8-4-5-9-13(12)17-14(18)10-16-21(19,20)11-6-2-1-3-7-11/h1-9,16H,10H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=52.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.239 g/mol  logS: -4.30968  SlogP: 2.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521702  Sterimol/B1: 3.1654  Sterimol/B2: 3.97313  Sterimol/B3: 4.61567
  Sterimol/B4: 6.28867  Sterimol/L: 16.0566 
 
 Surface and Volume Properties
  Accessible surface: 548.256  Positive charged surface: 235.866  Negative charged surface: 312.39  Volume: 286.5
  Hydrophobic surface: 432.473  Hydrophilic surface: 115.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.