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CHEMDIV-ZINC05555176

 MMsINC code: MMs00996676
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NC(C(O)=O)c2ccccc2)cc1
InChI:   InChI=1/C14H12BrNO4S/c15-11-6-8-12(9-7-11)21(19,20)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=39.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -4.07699  SlogP: 2.6488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112719  Sterimol/B1: 3.32851  Sterimol/B2: 3.85347  Sterimol/B3: 4.6122
  Sterimol/B4: 4.68094  Sterimol/L: 15.8314 
 
 Surface and Volume Properties
  Accessible surface: 526.109  Positive charged surface: 209.584  Negative charged surface: 316.525  Volume: 284.25
  Hydrophobic surface: 387.237  Hydrophilic surface: 138.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00996677
CHEMDIV-ZINC05555176