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


IFLAB-ZINC00120383

 MMsINC code: MMs01974312
Type: Neutral
Formula: C11H10N4S3
SMILES:   s1c(nnc1N)CCSc1sc2c(n1)cccc2
InChI:   InChI=1/C11H10N4S3/c12-10-15-14-9(18-10)5-6-16-11-13-7-3-1-2-4-8(7)17-11/h1-4H,5-6H2,(H2,12,15)

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)=32.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.427 g/mol  logS: -5.01341  SlogP: 3.06477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176045  Sterimol/B1: 3.11312  Sterimol/B2: 3.31996  Sterimol/B3: 3.93027
  Sterimol/B4: 4.77059  Sterimol/L: 16.925 
 
 Surface and Volume Properties
  Accessible surface: 508.446  Positive charged surface: 250.174  Negative charged surface: 258.272  Volume: 247
  Hydrophobic surface: 309.721  Hydrophilic surface: 198.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.