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PUBCHEM-ZINC06491900

 MMsINC code: MMs03765534
Type: Neutral
Formula: C15H14BrNO6S
SMILES:   Brc1cc(\C=C\2/SC(=O)N(CC(OCC)=O)C/2=O)c(O)c(OC)c1
InChI:   InChI=1/C15H14BrNO6S/c1-3-23-12(18)7-17-14(20)11(24-15(17)21)5-8-4-9(16)6-10(22-2)13(8)19/h4-6,19H,3,7H2,1-2H3/b11-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.248 g/mol  logS: -4.49887  SlogP: 2.7627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042332  Sterimol/B1: 2.97071  Sterimol/B2: 3.23916  Sterimol/B3: 3.60455
  Sterimol/B4: 8.2724  Sterimol/L: 16.842 
 
 Surface and Volume Properties
  Accessible surface: 595.438  Positive charged surface: 325.599  Negative charged surface: 269.839  Volume: 319.375
  Hydrophobic surface: 378.486  Hydrophilic surface: 216.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.