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


PUBCHEM-ZINC05662263

 MMsINC code: MMs03339284
Type: Neutral
Formula: C16H13N3OS
SMILES:   S(C)c1nc(nc(n1)-c1ccccc1)-c1ccccc1O
InChI:   InChI=1/C16H13N3OS/c1-21-16-18-14(11-7-3-2-4-8-11)17-15(19-16)12-9-5-6-10-13(12)20/h2-10,20H,1H3

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)=29.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -7.08271  SlogP: 3.6331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0056872  Sterimol/B1: 2.3663  Sterimol/B2: 2.38364  Sterimol/B3: 2.52713
  Sterimol/B4: 9.62848  Sterimol/L: 14.7346 
 
 Surface and Volume Properties
  Accessible surface: 522.078  Positive charged surface: 267.491  Negative charged surface: 244.084  Volume: 277.875
  Hydrophobic surface: 402.804  Hydrophilic surface: 119.274
 
 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.