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


CHEMBRIDGE-ZINC00479715

 MMsINC code: MMs00629875
Type: Neutral
Formula: C14H12N4O2S2
SMILES:   s1c(cnc1NC(=O)CSC=1NC(=O)c2c(N=1)cccc2)C
InChI:   InChI=1/C14H12N4O2S2/c1-8-6-15-13(22-8)17-11(19)7-21-14-16-10-5-3-2-4-9(10)12(20)18-14/h2-6H,7H2,1H3,(H,15,17,19)(H,16,18,20)

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)=28.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -5.02048  SlogP: 2.55432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371507  Sterimol/B1: 2.37675  Sterimol/B2: 2.51209  Sterimol/B3: 4.11357
  Sterimol/B4: 5.21663  Sterimol/L: 18.7893 
 
 Surface and Volume Properties
  Accessible surface: 556.473  Positive charged surface: 314.591  Negative charged surface: 241.882  Volume: 283.125
  Hydrophobic surface: 372.6  Hydrophilic surface: 183.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.