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PUBCHEM-ZINC01018546

 MMsINC code: MMs02758343
Type: Neutral
Formula: C15H14BrNO4S
SMILES:   Brc1cc(\C=C/2\SC(=O)N(CC=C)C\2=O)c(O)c(OCC)c1
InChI:   InChI=1/C15H14BrNO4S/c1-3-5-17-14(19)12(22-15(17)20)7-9-6-10(16)8-11(13(9)18)21-4-2/h3,6-8,18H,1,4-5H2,2H3/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.25 g/mol  logS: -4.58693  SlogP: 3.7757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880286  Sterimol/B1: 2.65102  Sterimol/B2: 3.18192  Sterimol/B3: 5.86605
  Sterimol/B4: 6.65074  Sterimol/L: 16.3397 
 
 Surface and Volume Properties
  Accessible surface: 577.889  Positive charged surface: 287.143  Negative charged surface: 290.745  Volume: 304.125
  Hydrophobic surface: 349.708  Hydrophilic surface: 228.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.