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


PUBCHEM-ZINC06227446

 MMsINC code: MMs03622514
Type: Neutral
Formula: C13H18N2O2S
SMILES:   s1cccc1\C=C/C(=O)NCCN1CCOCC1
InChI:   InChI=1/C13H18N2O2S/c16-13(4-3-12-2-1-11-18-12)14-5-6-15-7-9-17-10-8-15/h1-4,11H,5-10H2,(H,14,16)/b4-3-

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)=77.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -2.03287  SlogP: 1.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383394  Sterimol/B1: 2.64505  Sterimol/B2: 3.06703  Sterimol/B3: 3.93419
  Sterimol/B4: 6.20629  Sterimol/L: 15.4228 
 
 Surface and Volume Properties
  Accessible surface: 509.663  Positive charged surface: 358.334  Negative charged surface: 151.329  Volume: 257.625
  Hydrophobic surface: 459.841  Hydrophilic surface: 49.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03622515
PUBCHEM-ZINC06227446