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


CHEMDIV-ZINC06736860

MMsINC code: MMs01004936

Type: Ionized
Formula: C11H11N4O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)c2[nH]nc(c2)C)cc1
InChI:   InChI=1/C11H12N4O3S/c1-7-6-10(15-14-7)11(16)13-8-2-4-9(5-3-8)19(12,17)18/h2-6H,1H3,(H4,12,13,14,15,16,17,18)/p-1

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)=26.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.3 g/mol  logS: -2.50822  SlogP: 0.94202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230029  Sterimol/B1: 2.86491  Sterimol/B2: 3.49843  Sterimol/B3: 3.53313
  Sterimol/B4: 3.78807  Sterimol/L: 16.3668 
 
 Surface and Volume Properties
  Accessible surface: 484.965  Positive charged surface: 226.343  Negative charged surface: 258.622  Volume: 235.5
  Hydrophobic surface: 278.531  Hydrophilic surface: 206.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 3  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:  
   
Parent related molecule:


MMs01004935
CHEMDIV-ZINC06736860