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


ASINEX-ZINC02776485

 MMsINC code: MMs00277947
Type: Neutral
Formula: C11H12N2OS
SMILES:   S\1CC(=O)N/C/1=N/c1ccc(cc1)CC
InChI:   InChI=1/C11H12N2OS/c1-2-8-3-5-9(6-4-8)12-11-13-10(14)7-15-11/h3-6H,2,7H2,1H3,(H,12,13,14)

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)=18.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -4.25487  SlogP: 2.09947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448311  Sterimol/B1: 2.3407  Sterimol/B2: 3.2468  Sterimol/B3: 3.63663
  Sterimol/B4: 4.5468  Sterimol/L: 14.8403 
 
 Surface and Volume Properties
  Accessible surface: 430.001  Positive charged surface: 261.245  Negative charged surface: 168.756  Volume: 206.75
  Hydrophobic surface: 271.532  Hydrophilic surface: 158.469
 
 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.