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CHEMBRIDGE-ZINC00683810

 MMsINC code: MMs00640320
Type: Neutral
Formula: C16H15BrN2O4S
SMILES:   Brc1cc(\C=C/2\C(=O)N(CC=C)C(=S)NC\2=O)c(OC)c(OC)c1
InChI:   InChI=1/C16H15BrN2O4S/c1-4-5-19-15(21)11(14(20)18-16(19)24)7-9-6-10(17)8-12(22-2)13(9)23-3/h4,6-8H,1,5H2,2-3H3,(H,18,20,24)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.276 g/mol  logS: -5.64577  SlogP: 2.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843361  Sterimol/B1: 3.65852  Sterimol/B2: 5.04566  Sterimol/B3: 5.10345
  Sterimol/B4: 6.24026  Sterimol/L: 16.52 
 
 Surface and Volume Properties
  Accessible surface: 594.951  Positive charged surface: 331.483  Negative charged surface: 263.468  Volume: 328.625
  Hydrophobic surface: 387.995  Hydrophilic surface: 206.956
 
 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.