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


ACROSORGANICS-ZINC01592420

MMsINC code: MMs00009692

Type: Neutral
Formula: C3H2BrNS
SMILES:   Brc1sccn1
InChI:   InChI=1/C3H2BrNS/c4-3-5-1-2-6-3/h1-2H

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)=11.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.026 g/mol  logS: -1.94664  SlogP: 1.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.63393e-07  Sterimol/B1: 2.1829  Sterimol/B2: 2.1871  Sterimol/B3: 2.25749
  Sterimol/B4: 4.39239  Sterimol/L: 8.9295 
 
 Surface and Volume Properties
  Accessible surface: 267.68  Positive charged surface: 79.3295  Negative charged surface: 188.35  Volume: 105.875
  Hydrophobic surface: 245.613  Hydrophilic surface: 22.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.