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


ASINEX-ZINC00195290

 MMsINC code: MMs00089888
Type: Neutral
Formula: C10H9BrN2O2S
SMILES:   Brc1cc2[nH]c(SCCC(O)=O)nc2cc1
InChI:   InChI=1/C10H9BrN2O2S/c11-6-1-2-7-8(5-6)13-10(12-7)16-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)

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)=6.61807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.164 g/mol  logS: -4.39587  SlogP: 2.8922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00922316  Sterimol/B1: 2.374  Sterimol/B2: 2.37628  Sterimol/B3: 2.58883
  Sterimol/B4: 5.48164  Sterimol/L: 16.4983 
 
 Surface and Volume Properties
  Accessible surface: 471.901  Positive charged surface: 221.04  Negative charged surface: 250.861  Volume: 226.25
  Hydrophobic surface: 283.839  Hydrophilic surface: 188.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00089889
ASINEX-ZINC00195290