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


ASINEX-ZINC00114764

 MMsINC code: MMs00077066
Type: Neutral
Formula: C10H9N3S2
SMILES:   S1c2c(-n3c1nnc3SCC)cccc2
InChI:   InChI=1/C10H9N3S2/c1-2-14-9-11-12-10-13(9)7-5-3-4-6-8(7)15-10/h3-6H,2H2,1H3

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)=46.3986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.335 g/mol  logS: -4.85739  SlogP: 2.8439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128012  Sterimol/B1: 2.37802  Sterimol/B2: 2.37841  Sterimol/B3: 3.33675
  Sterimol/B4: 6.06957  Sterimol/L: 13.4339 
 
 Surface and Volume Properties
  Accessible surface: 426.697  Positive charged surface: 206.625  Negative charged surface: 220.071  Volume: 209.25
  Hydrophobic surface: 307.027  Hydrophilic surface: 119.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.