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


CHEMBRIDGE-ZINC00126701

 MMsINC code: MMs00589941
Type: Neutral
Formula: C13H13N3O2S
SMILES:   S1\C(=C\c2cccnc2)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C13H13N3O2S/c17-12-11(8-10-2-1-3-14-9-10)19-13(15-12)16-4-6-18-7-5-16/h1-3,8-9H,4-7H2/b11-8+

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)=78.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -2.11278  SlogP: 1.3841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359261  Sterimol/B1: 3.01514  Sterimol/B2: 3.52133  Sterimol/B3: 3.85658
  Sterimol/B4: 3.87954  Sterimol/L: 15.3759 
 
 Surface and Volume Properties
  Accessible surface: 483.104  Positive charged surface: 342.638  Negative charged surface: 140.467  Volume: 246.5
  Hydrophobic surface: 353.551  Hydrophilic surface: 129.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.