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


MAYBRIDGE-ZINC00168567

 MMsINC code: MMs02145556
Type: Neutral
Formula: C9H8N2OS
SMILES:   s1c2cc(NC(=O)C)ccc2nc1
InChI:   InChI=1/C9H8N2OS/c1-6(12)11-7-2-3-8-9(4-7)13-5-10-8/h2-5H,1H3,(H,11,12)

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)=38.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -2.27944  SlogP: 2.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184182  Sterimol/B1: 2.55281  Sterimol/B2: 2.55322  Sterimol/B3: 3.82977
  Sterimol/B4: 4.57003  Sterimol/L: 12.6147 
 
 Surface and Volume Properties
  Accessible surface: 371.21  Positive charged surface: 212.989  Negative charged surface: 158.22  Volume: 173.625
  Hydrophobic surface: 264.305  Hydrophilic surface: 106.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.