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


MAYBRIDGE-ZINC00126828

 MMsINC code: MMs02136441
Type: Neutral
Formula: C14H14N4S2
SMILES:   S(C)c1nc(nc(N)c1C#N)CSc1ccc(cc1)C
InChI:   InChI=1/C14H14N4S2/c1-9-3-5-10(6-4-9)20-8-12-17-13(16)11(7-15)14(18-12)19-2/h3-6H,8H2,1-2H3,(H2,16,17,18)

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)=35.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.426 g/mol  logS: -5.09851  SlogP: 3.5195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554345  Sterimol/B1: 3.14042  Sterimol/B2: 4.57506  Sterimol/B3: 5.09624
  Sterimol/B4: 5.8599  Sterimol/L: 17.3942 
 
 Surface and Volume Properties
  Accessible surface: 553.092  Positive charged surface: 300.7  Negative charged surface: 252.392  Volume: 279.625
  Hydrophobic surface: 319.02  Hydrophilic surface: 234.072
 
 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.