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


PUBCHEM-ZINC00029363

 MMsINC code: MMs02627283
Type: Neutral
Formula: C11H13NOS
SMILES:   s1cccc1C(=O)N(CC=C)CC=C
InChI:   InChI=1/C11H13NOS/c1-3-7-12(8-4-2)11(13)10-6-5-9-14-10/h3-6,9H,1-2,7-8H2

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)=102.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.297 g/mol  logS: -2.22415  SlogP: 2.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864173  Sterimol/B1: 2.85989  Sterimol/B2: 3.15144  Sterimol/B3: 3.38759
  Sterimol/B4: 6.0597  Sterimol/L: 12.322 
 
 Surface and Volume Properties
  Accessible surface: 409.291  Positive charged surface: 228.25  Negative charged surface: 181.042  Volume: 204
  Hydrophobic surface: 282.595  Hydrophilic surface: 126.696
 
 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.