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


MAYBRIDGE-ZINC00080661

 MMsINC code: MMs02128844
Type: Neutral
Formula: C11H12N2O3S
SMILES:   s1cc(C)c(C(OCC)=O)c1NC(=O)CC#N
InChI:   InChI=1/C11H12N2O3S/c1-3-16-11(15)9-7(2)6-17-10(9)13-8(14)4-5-12/h6H,3-4H2,1-2H3,(H,13,14)

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)=47.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -2.68068  SlogP: 2.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664841  Sterimol/B1: 2.11834  Sterimol/B2: 2.31333  Sterimol/B3: 4.42901
  Sterimol/B4: 8.62699  Sterimol/L: 13.5287 
 
 Surface and Volume Properties
  Accessible surface: 480.495  Positive charged surface: 273.702  Negative charged surface: 206.793  Volume: 227.375
  Hydrophobic surface: 310.981  Hydrophilic surface: 169.514
 
 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: no related molecules available.