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


ASINEX-ZINC04967853

 MMsINC code: MMs00416730
Type: Neutral
Formula: C15H12N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(ccn1)-c1ccccc1
InChI:   InChI=1/C15H12N4OS2/c20-13(19-15-17-8-9-21-15)10-22-14-16-7-6-12(18-14)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19,20)

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)=51.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.42 g/mol  logS: -5.77386  SlogP: 3.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00176839  Sterimol/B1: 2.37446  Sterimol/B2: 2.37564  Sterimol/B3: 3.35309
  Sterimol/B4: 6.29934  Sterimol/L: 19.76 
 
 Surface and Volume Properties
  Accessible surface: 562.36  Positive charged surface: 313.438  Negative charged surface: 243.387  Volume: 289.375
  Hydrophobic surface: 427.751  Hydrophilic surface: 134.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.