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


CHEMDIV-ZINC00813273

 MMsINC code: MMs00858859
Type: Neutral
Formula: C13H7BrClN3O4S2
SMILES:   Brc1c2nsnc2c(S(=O)(=O)Nc2ccc(Cl)cc2C(O)=O)cc1
InChI:   InChI=1/C13H7BrClN3O4S2/c14-8-2-4-10(12-11(8)16-23-17-12)24(21,22)18-9-3-1-6(15)5-7(9)13(19)20/h1-5,18H,(H,19,20)

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)=54.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.705 g/mol  logS: -5.35055  SlogP: 3.6062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328174  Sterimol/B1: 3.26156  Sterimol/B2: 4.77146  Sterimol/B3: 5.31533
  Sterimol/B4: 5.94749  Sterimol/L: 13.309 
 
 Surface and Volume Properties
  Accessible surface: 517.651  Positive charged surface: 202.183  Negative charged surface: 315.469  Volume: 301
  Hydrophobic surface: 304.043  Hydrophilic surface: 213.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00858860
CHEMDIV-ZINC00813273