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PUBCHEM-ZINC05625293

 MMsINC code: MMs03327933
Type: Ionized
Formula: C8H8Br2NO4S-
SMILES:   BrC1(Br)C2S(=O)C(C)(C)C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C8H9Br2NO4S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)16(7)15/h3,6H,1-2H3,(H,12,13)/p-1/t3-,6+,16+/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=53.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.029 g/mol  logS: -3.24991  SlogP: -0.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314207  Sterimol/B1: 2.86757  Sterimol/B2: 3.22553  Sterimol/B3: 4.25177
  Sterimol/B4: 5.68407  Sterimol/L: 10.787 
 
 Surface and Volume Properties
  Accessible surface: 426.824  Positive charged surface: 132.952  Negative charged surface: 286.913  Volume: 232
  Hydrophobic surface: 120.4  Hydrophilic surface: 306.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03327932
PUBCHEM-ZINC05625293