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


ENAMINE-ZINC06233656

MMsINC code: MMs01660045

Type: Neutral
Formula: C10H11NS
SMILES:   S(CC#N)c1cc(ccc1C)C
InChI:   InChI=1/C10H11NS/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,6H2,1-2H3

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)=37.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -3.41804  SlogP: 2.91912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386814  Sterimol/B1: 2.14092  Sterimol/B2: 2.51213  Sterimol/B3: 2.51394
  Sterimol/B4: 7.55085  Sterimol/L: 12.2585 
 
 Surface and Volume Properties
  Accessible surface: 392.184  Positive charged surface: 218.388  Negative charged surface: 173.796  Volume: 184.5
  Hydrophobic surface: 277.467  Hydrophilic surface: 114.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.