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


ASINEX-ZINC00048548

 MMsINC code: MMs00064433
Type: Neutral
Formula: C13H10N4O3S
SMILES:   s1cnnc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C13H10N4O3S/c18-10(15-13-16-14-7-21-13)5-6-17-11(19)8-3-1-2-4-9(8)12(17)20/h1-4,7H,5-6H2,(H,15,16,18)

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)=33.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.314 g/mol  logS: -3.75129  SlogP: 1.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367674  Sterimol/B1: 3.30494  Sterimol/B2: 3.33016  Sterimol/B3: 3.55845
  Sterimol/B4: 4.69055  Sterimol/L: 17.8464 
 
 Surface and Volume Properties
  Accessible surface: 505.133  Positive charged surface: 264.62  Negative charged surface: 240.513  Volume: 252.375
  Hydrophobic surface: 300.679  Hydrophilic surface: 204.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.