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CHEMSTAR-ZINC00967115

 MMsINC code: MMs01076667
Type: Ionized
Formula: C13H9BrNO5S2-
SMILES:   Brc1cc(cc(OC)c1O)\C=C/1\SC(=S)N(CC(=O)[O-])C\1=O
InChI:   InChI=1/C13H10BrNO5S2/c1-20-8-3-6(2-7(14)11(8)18)4-9-12(19)15(5-10(16)17)13(21)22-9/h2-4,18H,5H2,1H3,(H,16,17)/p-1/b9-4+

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Potential Energy
Epot(MMFF94)=51.0057 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: 0.107518  Sterimol/B1: 2.5182  Sterimol/B2: 2.92412  Sterimol/B3: 4.85042
  Sterimol/B4: 7.75775  Sterimol/L: 14.4829 
 
 Surface and Volume Properties
  Accessible surface: 552.7  Positive charged surface: 230.777  Negative charged surface: 321.923  Volume: 291.875
  Hydrophobic surface: 294.727  Hydrophilic surface: 257.973
 
 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:


MMs01076666
CHEMSTAR-ZINC00967115