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PUBCHEM-ZINC05625293

 MMsINC code: MMs03327932
Type: Neutral
Formula: C8H9Br2NO4S
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)/t3-,6+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=140.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.037 g/mol  logS: -2.98946  SlogP: 1.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311  Sterimol/B1: 2.60171  Sterimol/B2: 2.93111  Sterimol/B3: 4.61244
  Sterimol/B4: 5.51529  Sterimol/L: 10.9352 
 
 Surface and Volume Properties
  Accessible surface: 424.268  Positive charged surface: 147.374  Negative charged surface: 263.441  Volume: 228.5
  Hydrophobic surface: 116.923  Hydrophilic surface: 307.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03327933
PUBCHEM-ZINC05625293