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


KEYORGANICS-ZINC01397131

 MMsINC code: MMs02103905
Type: Neutral
Formula: C12H9N3O4S
SMILES:   s1cccc1C(OCCN1C=C(C#N)C(=O)NC1=O)=O
InChI:   InChI=1/C12H9N3O4S/c13-6-8-7-15(12(18)14-10(8)16)3-4-19-11(17)9-2-1-5-20-9/h1-2,5,7H,3-4H2,(H,14,16,18)

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)=13.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.287 g/mol  logS: -2.67676  SlogP: 0.864184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110211  Sterimol/B1: 3.86787  Sterimol/B2: 4.00663  Sterimol/B3: 4.3164
  Sterimol/B4: 5.26498  Sterimol/L: 14.9058 
 
 Surface and Volume Properties
  Accessible surface: 488.599  Positive charged surface: 247.786  Negative charged surface: 240.813  Volume: 244.375
  Hydrophobic surface: 270.837  Hydrophilic surface: 217.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.