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


IBS-ZINC00536423

 MMsINC code: MMs01749630
Type: Neutral
Formula: C16H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C16H14N4OS/c1-21-14-9-7-13(8-10-14)15-18-19-16(22)20(15)17-11-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,22)/b17-11+

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)=105.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -6.24029  SlogP: 3.1246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11007  Sterimol/B1: 2.28174  Sterimol/B2: 3.29663  Sterimol/B3: 4.26114
  Sterimol/B4: 9.92808  Sterimol/L: 12.8868 
 
 Surface and Volume Properties
  Accessible surface: 562.225  Positive charged surface: 310.707  Negative charged surface: 251.518  Volume: 289
  Hydrophobic surface: 438.109  Hydrophilic surface: 124.116
 
 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.