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


ENAMINE-ZINC05166302

 MMsINC code: MMs01594330
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1c(ccc1N1CCOCC1)\C=N\Nc1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C17H19N5OS2/c1-11-12(2)24-17-15(11)16(18-10-19-17)21-20-9-13-3-4-14(25-13)22-5-7-23-8-6-22/h3-4,9-10H,5-8H2,1-2H3,(H,18,19,21)/b20-9+

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)=150.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -5.29664  SlogP: 3.65224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141479  Sterimol/B1: 3.05049  Sterimol/B2: 3.17963  Sterimol/B3: 3.31396
  Sterimol/B4: 7.24452  Sterimol/L: 19.516 
 
 Surface and Volume Properties
  Accessible surface: 631.019  Positive charged surface: 412.88  Negative charged surface: 212.717  Volume: 337.875
  Hydrophobic surface: 493.876  Hydrophilic surface: 137.143
 
 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.