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PUBCHEM-ZINC06627420

 MMsINC code: MMs03829194
Type: Neutral
Formula: C13H10BrNO5S2
SMILES:   Brc1cc(O)c(OC)cc1\C=C/1\SC(=S)N(CC(O)=O)C\1=O
InChI:   InChI=1/C13H10BrNO5S2/c1-20-9-2-6(7(14)4-8(9)16)3-10-12(19)15(5-11(17)18)13(21)22-10/h2-4,16H,5H2,1H3,(H,17,18)/b10-3+

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Potential Energy
Epot(MMFF94)=70.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.261 g/mol  logS: -5.01261  SlogP: 2.4491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169983  Sterimol/B1: 2.55598  Sterimol/B2: 2.79914  Sterimol/B3: 5.46422
  Sterimol/B4: 8.5814  Sterimol/L: 13.9291 
 
 Surface and Volume Properties
  Accessible surface: 541.814  Positive charged surface: 241.839  Negative charged surface: 299.975  Volume: 292.625
  Hydrophobic surface: 258.871  Hydrophilic surface: 282.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03829195
PUBCHEM-ZINC06627420