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


ASINEX-ZINC00380529

 MMsINC code: MMs00127326
Type: Tautomer
Formula: C12H13BrN2S
SMILES:   BrC(Cn1c2c(nc1SCC)cccc2)=C
InChI:   InChI=1/C12H13BrN2S/c1-3-16-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13/h4-7H,2-3,8H2,1H3

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)=27.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.22 g/mol  logS: -5.30425  SlogP: 4.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631583  Sterimol/B1: 3.03276  Sterimol/B2: 3.34147  Sterimol/B3: 4.75482
  Sterimol/B4: 5.96267  Sterimol/L: 13.1088 
 
 Surface and Volume Properties
  Accessible surface: 470.488  Positive charged surface: 246.064  Negative charged surface: 224.424  Volume: 249.125
  Hydrophobic surface: 368.97  Hydrophilic surface: 101.518
 
 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:  
   
Parent related molecule:


MMs00127325
ASINEX-ZINC00380529