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CHEMDIV-ZINC03025605

 MMsINC code: MMs00904342
Type: Neutral
Formula: C13H10BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(ccc2)C(O)=O)cc1
InChI:   InChI=1/C13H10BrNO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,(H,16,17)

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Potential Energy
Epot(MMFF94)=37.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.196 g/mol  logS: -4.10651  SlogP: 2.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260516  Sterimol/B1: 2.4964  Sterimol/B2: 3.5151  Sterimol/B3: 5.33723
  Sterimol/B4: 6.90106  Sterimol/L: 12.4154 
 
 Surface and Volume Properties
  Accessible surface: 500.775  Positive charged surface: 206.741  Negative charged surface: 294.033  Volume: 263.875
  Hydrophobic surface: 324.168  Hydrophilic surface: 176.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00904343
CHEMDIV-ZINC03025605