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


NCID-ZINC01713927

 MMsINC code: MMs02340299
Type: Neutral
Formula: C10H8N4OS
SMILES:   S=C1N=CNc2n(cnc12)Cc1occc1
InChI:   InChI=1/C10H8N4OS/c16-10-8-9(11-5-12-10)14(6-13-8)4-7-2-1-3-15-7/h1-3,5-6H,4H2,(H,11,12,16)

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)=52.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.267 g/mol  logS: -3.82289  SlogP: 1.9201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140159  Sterimol/B1: 3.21813  Sterimol/B2: 3.90889  Sterimol/B3: 4.59243
  Sterimol/B4: 4.88165  Sterimol/L: 12.8911 
 
 Surface and Volume Properties
  Accessible surface: 421.639  Positive charged surface: 223.738  Negative charged surface: 197.901  Volume: 201.625
  Hydrophobic surface: 246.324  Hydrophilic surface: 175.315
 
 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.