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


APOLLO-ZINC00117161

 MMsINC code: MMs00042966
Type: Tautomer
Formula: C12H10N2S2
SMILES:   s1c2c(nc1-c1c(csc1N)C)cccc2
InChI:   InChI=1/C12H10N2S2/c1-7-6-15-11(13)10(7)12-14-8-4-2-3-5-9(8)16-12/h2-6H,13H2,1H3

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)=48.0831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.358 g/mol  logS: -4.60201  SlogP: 3.91542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508011  Sterimol/B1: 2.00682  Sterimol/B2: 2.5039  Sterimol/B3: 3.63478
  Sterimol/B4: 6.99807  Sterimol/L: 13.2222 
 
 Surface and Volume Properties
  Accessible surface: 435.179  Positive charged surface: 215.113  Negative charged surface: 220.066  Volume: 221.75
  Hydrophobic surface: 367.197  Hydrophilic surface: 67.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00042965
APOLLO-ZINC00117161