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PUBCHEM-ZINC05457616

 MMsINC code: MMs03275395
Type: Neutral
Formula: C12H12BrNO4S
SMILES:   Brc1ccc(cc1)C1S(=O)CC(N1C(=O)C)C(O)=O
InChI:   InChI=1/C12H12BrNO4S/c1-7(15)14-10(12(16)17)6-19(18)11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=67.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.201 g/mol  logS: -2.80883  SlogP: 1.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22201  Sterimol/B1: 2.39115  Sterimol/B2: 2.53137  Sterimol/B3: 5.55477
  Sterimol/B4: 7.09487  Sterimol/L: 13.8456 
 
 Surface and Volume Properties
  Accessible surface: 476.888  Positive charged surface: 222.44  Negative charged surface: 254.448  Volume: 257.875
  Hydrophobic surface: 336.114  Hydrophilic surface: 140.774
 
 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


MMs03275396
PUBCHEM-ZINC05457616