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


PUBCHEM-ZINC06138523

 MMsINC code: MMs03560768
Type: Neutral
Formula: C14H17NO2S
SMILES:   s1c(ccc1\C=C(\C#N)/C(OCC)=O)CCCC
InChI:   InChI=1/C14H17NO2S/c1-3-5-6-12-7-8-13(18-12)9-11(10-15)14(16)17-4-2/h7-9H,3-6H2,1-2H3/b11-9-

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)=49.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -4.33887  SlogP: 3.56075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495155  Sterimol/B1: 2.52648  Sterimol/B2: 3.54215  Sterimol/B3: 3.88711
  Sterimol/B4: 7.40633  Sterimol/L: 14.639 
 
 Surface and Volume Properties
  Accessible surface: 534.093  Positive charged surface: 345.799  Negative charged surface: 188.294  Volume: 262.25
  Hydrophobic surface: 391.836  Hydrophilic surface: 142.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.