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


ENAMINE-ZINC02657854

 MMsINC code: MMs01280176
Type: Ionized
Formula: C17H21N4OS+
SMILES:   s1c2CCCCc2c2c1N=C(N(CC#N)C2=O)C[NH+]1CCCC1
InChI:   InChI=1/C17H20N4OS/c18-7-10-21-14(11-20-8-3-4-9-20)19-16-15(17(21)22)12-5-1-2-6-13(12)23-16/h1-6,8-11H2/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)=32.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -3.94253  SlogP: 1.31492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536438  Sterimol/B1: 3.35472  Sterimol/B2: 3.51172  Sterimol/B3: 4.70208
  Sterimol/B4: 6.34946  Sterimol/L: 15.6986 
 
 Surface and Volume Properties
  Accessible surface: 562.839  Positive charged surface: 406.981  Negative charged surface: 155.857  Volume: 311.75
  Hydrophobic surface: 428.116  Hydrophilic surface: 134.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01280175
ENAMINE-ZINC02657854