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


ENAMINE-ZINC03375326

 MMsINC code: MMs01403953
Type: Ionized
Formula: C15H20N3OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CCC(=O)N)cccc2
InChI:   InChI=1/C15H19N3OS/c16-14(19)7-10-18-8-5-11(6-9-18)15-17-12-3-1-2-4-13(12)20-15/h1-4,11H,5-10H2,(H2,16,19)/p+1

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)=16.5509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.411 g/mol  logS: -2.39776  SlogP: 0.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497052  Sterimol/B1: 2.91838  Sterimol/B2: 3.70565  Sterimol/B3: 3.85936
  Sterimol/B4: 3.91512  Sterimol/L: 18.3209 
 
 Surface and Volume Properties
  Accessible surface: 541.6  Positive charged surface: 369.143  Negative charged surface: 172.457  Volume: 282.75
  Hydrophobic surface: 386.702  Hydrophilic surface: 154.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01403952
ENAMINE-ZINC03375326