logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03457271

 MMsINC code: MMs01454811
Type: Neutral
Formula: C21H19BrN2O6S2
SMILES:   Brc1ccc(NC(=O)COC(=O)COc2ccc(N(S(=O)(=O)c3sccc3)C)cc2)cc1
InChI:   InChI=1/C21H19BrN2O6S2/c1-24(32(27,28)21-3-2-12-31-21)17-8-10-18(11-9-17)29-14-20(26)30-13-19(25)23-16-6-4-15(22)5-7-16/h2-12H,13-14H2,1H3,(H,23,25)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=137.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.427 g/mol  logS: -6.63268  SlogP: 3.8964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159706  Sterimol/B1: 2.92469  Sterimol/B2: 3.73301  Sterimol/B3: 4.39134
  Sterimol/B4: 7.70278  Sterimol/L: 22.964 
 
 Surface and Volume Properties
  Accessible surface: 774.336  Positive charged surface: 362.198  Negative charged surface: 412.138  Volume: 426.25
  Hydrophobic surface: 618.355  Hydrophilic surface: 155.981
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.