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


CHEMBRIDGE-ZINC02875112

 MMsINC code: MMs00731539
Type: Neutral
Formula: C9H9N2OS+
SMILES:   s1c2c([n+](c1)CC(=O)N)cccc2
InChI:   InChI=1/C9H8N2OS/c10-9(12)5-11-6-13-8-4-2-1-3-7(8)11/h1-4,6H,5H2,(H-,10,12)/p+1

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)=37.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -2.21817  SlogP: 0.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761794  Sterimol/B1: 2.54112  Sterimol/B2: 2.65502  Sterimol/B3: 3.59082
  Sterimol/B4: 6.53911  Sterimol/L: 11.1916 
 
 Surface and Volume Properties
  Accessible surface: 373.022  Positive charged surface: 217.174  Negative charged surface: 155.847  Volume: 174.75
  Hydrophobic surface: 243.774  Hydrophilic surface: 129.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.