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


PUBCHEM-ZINC00380085

 MMsINC code: MMs02667592
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1cc(nc1NC(=O)N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C14H15N3O2S/c18-14(17-6-8-19-9-7-17)16-13-15-12(10-20-13)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(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)=53.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.48023  SlogP: 2.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197497  Sterimol/B1: 3.03368  Sterimol/B2: 3.17391  Sterimol/B3: 3.36817
  Sterimol/B4: 5.53458  Sterimol/L: 16.742 
 
 Surface and Volume Properties
  Accessible surface: 515.934  Positive charged surface: 329.705  Negative charged surface: 186.229  Volume: 263.375
  Hydrophobic surface: 444.874  Hydrophilic surface: 71.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.