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PUBCHEM-ZINC02834387

 MMsINC code: MMs02933674
Type: Neutral
Formula: C13H10BrNO5S2
SMILES:   Brc1cc(\C=C\2/SC(=S)N(CC(O)=O)C/2=O)c(O)c(OC)c1
InChI:   InChI=1/C13H10BrNO5S2/c1-20-8-4-7(14)2-6(11(8)18)3-9-12(19)15(5-10(16)17)13(21)22-9/h2-4,18H,5H2,1H3,(H,16,17)/b9-3-

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Potential Energy
Epot(MMFF94)=83.9808 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: 0.0281793  Sterimol/B1: 3.00482  Sterimol/B2: 3.26654  Sterimol/B3: 3.63433
  Sterimol/B4: 6.31885  Sterimol/L: 16.857 
 
 Surface and Volume Properties
  Accessible surface: 553.432  Positive charged surface: 251.691  Negative charged surface: 301.741  Volume: 293.375
  Hydrophobic surface: 278.049  Hydrophilic surface: 275.383
 
 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


MMs02933675
PUBCHEM-ZINC02834387