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


KEYORGANICS-ZINC04050400

 MMsINC code: MMs02118769
Type: Neutral
Formula: C8H7NS
SMILES:   s1cc(-n2cccc2)cc1
InChI:   InChI=1/C8H7NS/c1-2-5-9(4-1)8-3-6-10-7-8/h1-7H

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)=22.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -1.19972  SlogP: 2.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.09657e-06  Sterimol/B1: 2.18048  Sterimol/B2: 2.18952  Sterimol/B3: 2.68498
  Sterimol/B4: 4.79613  Sterimol/L: 10.4878 
 
 Surface and Volume Properties
  Accessible surface: 322.994  Positive charged surface: 119.619  Negative charged surface: 203.375  Volume: 145.625
  Hydrophobic surface: 285.499  Hydrophilic surface: 37.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.