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


ASINEX-ZINC00613684

 MMsINC code: MMs00140965
Type: Neutral
Formula: C14H14N4OS2
SMILES:   s1c(-c2nc(sc2)N(C)c2ccc(O)cc2)c(nc1N)C
InChI:   InChI=1/C14H14N4OS2/c1-8-12(21-13(15)16-8)11-7-20-14(17-11)18(2)9-3-5-10(19)6-4-9/h3-7,19H,1-2H3,(H2,15,16)

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)=56.3188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.425 g/mol  logS: -4.11519  SlogP: 3.63072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377645  Sterimol/B1: 2.31207  Sterimol/B2: 3.1184  Sterimol/B3: 3.69979
  Sterimol/B4: 6.34272  Sterimol/L: 17.6195 
 
 Surface and Volume Properties
  Accessible surface: 534.189  Positive charged surface: 327.93  Negative charged surface: 206.259  Volume: 284.375
  Hydrophobic surface: 370.952  Hydrophilic surface: 163.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.