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PUBCHEM-ZINC02834387

 MMsINC code: MMs02933675
Type: Ionized
Formula: C13H9BrNO5S2-
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)/p-1/b9-3-

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Potential Energy
Epot(MMFF94)=45.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.253 g/mol  logS: -5.27306  SlogP: 1.1144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380977  Sterimol/B1: 3.01151  Sterimol/B2: 3.56456  Sterimol/B3: 3.67335
  Sterimol/B4: 6.84286  Sterimol/L: 16.7832 
 
 Surface and Volume Properties
  Accessible surface: 552.77  Positive charged surface: 227.159  Negative charged surface: 325.611  Volume: 294.625
  Hydrophobic surface: 293.354  Hydrophilic surface: 259.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02933674
PUBCHEM-ZINC02834387