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


PUBCHEM-ZINC01415162

 MMsINC code: MMs02803403
Type: Neutral
Formula: C11H11N3O2S
SMILES:   s1cc(nc1NC(=O)N)-c1ccc(OC)cc1
InChI:   InChI=1/C11H11N3O2S/c1-16-8-4-2-7(3-5-8)9-6-17-11(13-9)14-10(12)15/h2-6H,1H3,(H3,12,13,14,15)

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)=30.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.294 g/mol  logS: -3.45111  SlogP: 2.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0034541  Sterimol/B1: 2.37428  Sterimol/B2: 2.37611  Sterimol/B3: 4.08833
  Sterimol/B4: 4.28933  Sterimol/L: 16.7107 
 
 Surface and Volume Properties
  Accessible surface: 457.056  Positive charged surface: 286.789  Negative charged surface: 170.267  Volume: 222.375
  Hydrophobic surface: 296.684  Hydrophilic surface: 160.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.