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


ASINEX-ZINC03040193

 MMsINC code: MMs00284056
Type: Ionized
Formula: C9H12BrNO3S
SMILES:   BrCC[n+]1ccc(cc1)CCS(=O)(=O)[O-]
InChI:   InChI=1/C9H12BrNO3S/c10-4-7-11-5-1-9(2-6-11)3-8-15(12,13)14/h1-2,5-6H,3-4,7-8H2

Download   format file 
Drug Similarity  |  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)=32.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.169 g/mol  logS: -1.21699  SlogP: 0.72307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636803  Sterimol/B1: 2.43785  Sterimol/B2: 2.61919  Sterimol/B3: 3.55929
  Sterimol/B4: 4.83979  Sterimol/L: 15.4376 
 
 Surface and Volume Properties
  Accessible surface: 457.335  Positive charged surface: 216.134  Negative charged surface: 241.2  Volume: 221.5
  Hydrophobic surface: 212.878  Hydrophilic surface: 244.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00284055
ASINEX-ZINC03040193