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PUBCHEM-ZINC04682182

 MMsINC code: MMs03155603
Type: Ionized
Formula: C13H9BrNO6S-
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)/p-1/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.186 g/mol  logS: -4.01978  SlogP: 0.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15833  Sterimol/B1: 2.31016  Sterimol/B2: 3.90618  Sterimol/B3: 4.84927
  Sterimol/B4: 8.078  Sterimol/L: 13.0235 
 
 Surface and Volume Properties
  Accessible surface: 541.916  Positive charged surface: 248.626  Negative charged surface: 293.29  Volume: 280
  Hydrophobic surface: 304.222  Hydrophilic surface: 237.694
 
 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:


MMs03155602
PUBCHEM-ZINC04682182