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


ASINEX-ZINC00415375

 MMsINC code: MMs00130996
Type: Neutral
Formula: C13H15N3OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1ccccc1N)C
InChI:   InChI=1/C13H15N3OS2/c1-8-9(2)19-13(15-8)16-12(17)7-18-11-6-4-3-5-10(11)14/h3-6H,7,14H2,1-2H3,(H,15,16,17)

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)=68.4933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.415 g/mol  logS: -4.22174  SlogP: 3.07294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0062968  Sterimol/B1: 2.51258  Sterimol/B2: 2.51706  Sterimol/B3: 2.57144
  Sterimol/B4: 6.04933  Sterimol/L: 17.4104 
 
 Surface and Volume Properties
  Accessible surface: 533.76  Positive charged surface: 309.99  Negative charged surface: 223.77  Volume: 269
  Hydrophobic surface: 389.19  Hydrophilic surface: 144.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.