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PUBCHEM-ZINC04682182

 MMsINC code: MMs03155602
Type: Neutral
Formula: C13H10BrNO6S
SMILES:   Brc1cc(cc(OC)c1O)\C=C/1\SC(=O)N(CC(O)=O)C\1=O
InChI:   InChI=1/C13H10BrNO6S/c1-21-8-3-6(2-7(14)11(8)18)4-9-12(19)15(5-10(16)17)13(20)22-9/h2-4,18H,5H2,1H3,(H,16,17)/b9-4+

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Potential Energy
Epot(MMFF94)=56.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.194 g/mol  logS: -3.75933  SlogP: 2.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13264  Sterimol/B1: 2.89162  Sterimol/B2: 3.98497  Sterimol/B3: 5.61919
  Sterimol/B4: 6.48745  Sterimol/L: 13.8304 
 
 Surface and Volume Properties
  Accessible surface: 536.984  Positive charged surface: 268.432  Negative charged surface: 268.552  Volume: 281.125
  Hydrophobic surface: 282.665  Hydrophilic surface: 254.319
 
 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


MMs03155603
PUBCHEM-ZINC04682182