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


IBS-ZINC00520360

 MMsINC code: MMs01744604
Type: Neutral
Formula: C17H16N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(OC)cc1)-c1cc(ccc1)C
InChI:   InChI=1/C17H16N4OS/c1-12-4-3-5-14(10-12)16-19-20-17(23)21(16)18-11-13-6-8-15(22-2)9-7-13/h3-11H,1-2H3,(H,20,23)/b18-11+

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)=112.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -6.71421  SlogP: 3.43302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759133  Sterimol/B1: 2.87626  Sterimol/B2: 2.9447  Sterimol/B3: 4.55375
  Sterimol/B4: 9.13715  Sterimol/L: 16.4472 
 
 Surface and Volume Properties
  Accessible surface: 583.715  Positive charged surface: 330.087  Negative charged surface: 253.627  Volume: 307.375
  Hydrophobic surface: 464.21  Hydrophilic surface: 119.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.