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PUBCHEM-ZINC03583977

 MMsINC code: MMs03017301
Type: Neutral
Formula: C13H9BrN2O5S2
SMILES:   Brc1ccc(cc1)C(=O)NN1S(=O)(=O)c2c(S1(=O)=O)cccc2
InChI:   InChI=1/C13H9BrN2O5S2/c14-10-7-5-9(6-8-10)13(17)15-16-22(18,19)11-3-1-2-4-12(11)23(16,20)21/h1-8H,(H,15,17)

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Potential Energy
Epot(MMFF94)=87.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.26 g/mol  logS: -4.94374  SlogP: 1.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683762  Sterimol/B1: 3.25039  Sterimol/B2: 3.64696  Sterimol/B3: 3.88112
  Sterimol/B4: 4.6331  Sterimol/L: 17.8934 
 
 Surface and Volume Properties
  Accessible surface: 548.289  Positive charged surface: 173.812  Negative charged surface: 374.477  Volume: 288.75
  Hydrophobic surface: 386.683  Hydrophilic surface: 161.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.