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


ASINEX-ZINC04498208

 MMsINC code: MMs00343444
Type: Neutral
Formula: C11H16N2O3S
SMILES:   s1cccc1CNC(=O)C(=O)NCCCOC
InChI:   InChI=1/C11H16N2O3S/c1-16-6-3-5-12-10(14)11(15)13-8-9-4-2-7-17-9/h2,4,7H,3,5-6,8H2,1H3,(H,12,14)(H,13,15)

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)=31.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -1.85466  SlogP: 0.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248645  Sterimol/B1: 2.80383  Sterimol/B2: 3.31025  Sterimol/B3: 3.90846
  Sterimol/B4: 4.14375  Sterimol/L: 18.8448 
 
 Surface and Volume Properties
  Accessible surface: 518.866  Positive charged surface: 345.454  Negative charged surface: 173.411  Volume: 240.625
  Hydrophobic surface: 401.53  Hydrophilic surface: 117.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.