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


CHEMDIV-ZINC03179843

 MMsINC code: MMs00910191
Type: Neutral
Formula: C9H8N2O3S
SMILES:   s1ccc(NC(=O)CC#N)c1C(OC)=O
InChI:   InChI=1/C9H8N2O3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2H2,1H3,(H,11,12)

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)=37.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.24 g/mol  logS: -2.03466  SlogP: 1.38688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170123  Sterimol/B1: 2.34734  Sterimol/B2: 2.41058  Sterimol/B3: 2.45104
  Sterimol/B4: 6.86922  Sterimol/L: 14.2637 
 
 Surface and Volume Properties
  Accessible surface: 417.678  Positive charged surface: 241.667  Negative charged surface: 176.011  Volume: 191.125
  Hydrophobic surface: 266.933  Hydrophilic surface: 150.745
 
 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.