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


CHEMBLOCK-ZINC00092894

 MMsINC code: MMs00496605
Type: Tautomer
Formula: C14H20N4S2
SMILES:   s1cc(nc1C)CN1CCN(CC1)Cc1nc(sc1)C
InChI:   InChI=1/C14H20N4S2/c1-11-15-13(9-19-11)7-17-3-5-18(6-4-17)8-14-10-20-12(2)16-14/h9-10H,3-8H2,1-2H3

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)=80.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.474 g/mol  logS: -1.10064  SlogP: 3.06704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108207  Sterimol/B1: 2.6975  Sterimol/B2: 3.43349  Sterimol/B3: 4.93974
  Sterimol/B4: 5.64707  Sterimol/L: 17.047 
 
 Surface and Volume Properties
  Accessible surface: 561.318  Positive charged surface: 364.329  Negative charged surface: 196.989  Volume: 293.625
  Hydrophobic surface: 521.764  Hydrophilic surface: 39.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00496604
CHEMBLOCK-ZINC00092894