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


ENAMINE-ZINC03215977

 MMsINC code: MMs01310007
Type: Neutral
Formula: C17H19N5O2S
SMILES:   s1c2c(nc1-n1nc(cc1NC(=O)CN1CCOCC1)C)cccc2
InChI:   InChI=1/C17H19N5O2S/c1-12-10-15(19-16(23)11-21-6-8-24-9-7-21)22(20-12)17-18-13-4-2-3-5-14(13)25-17/h2-5,10H,6-9,11H2,1H3,(H,19,23)

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)=135.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.438 g/mol  logS: -3.84175  SlogP: 2.06112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238413  Sterimol/B1: 1.969  Sterimol/B2: 2.78105  Sterimol/B3: 3.48993
  Sterimol/B4: 10.3677  Sterimol/L: 17.6395 
 
 Surface and Volume Properties
  Accessible surface: 614.655  Positive charged surface: 405.869  Negative charged surface: 208.786  Volume: 326
  Hydrophobic surface: 530.856  Hydrophilic surface: 83.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01310008
ENAMINE-ZINC03215977