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


PUBCHEM-ZINC00396242

 MMsINC code: MMs02673404
Type: Neutral
Formula: C10H11NS
SMILES:   S(CC(C#N)C)c1ccccc1
InChI:   InChI=1/C10H11NS/c1-9(7-11)8-12-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3/t9-/m0/s1

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)=28.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -2.86734  SlogP: 2.93838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442774  Sterimol/B1: 2.44753  Sterimol/B2: 2.93434  Sterimol/B3: 3.56822
  Sterimol/B4: 5.04804  Sterimol/L: 12.5866 
 
 Surface and Volume Properties
  Accessible surface: 395.63  Positive charged surface: 212.525  Negative charged surface: 183.105  Volume: 183.875
  Hydrophobic surface: 274.527  Hydrophilic surface: 121.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.