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


ENAMINE-ZINC03596419

 MMsINC code: MMs01520046
Type: Neutral
Formula: C13H18N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCCOC)n1CC
InChI:   InChI=1/C13H18N4O2S2/c1-3-17-12(10-5-4-8-20-10)15-16-13(17)21-9-11(18)14-6-7-19-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,18)

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)=45.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.445 g/mol  logS: -4.45116  SlogP: 2.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152351  Sterimol/B1: 2.35609  Sterimol/B2: 2.42204  Sterimol/B3: 3.36042
  Sterimol/B4: 7.14446  Sterimol/L: 19.7074 
 
 Surface and Volume Properties
  Accessible surface: 586.049  Positive charged surface: 391.655  Negative charged surface: 194.393  Volume: 296.625
  Hydrophobic surface: 444.882  Hydrophilic surface: 141.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.