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


ENAMINE-ZINC06508112

 MMsINC code: MMs01664812
Type: Tautomer
Formula: C19H19ClN4S
SMILES:   Clc1ccc(cc1)-c1scc(n1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H19ClN4S/c20-16-6-4-15(5-7-16)19-22-17(14-25-19)13-23-9-11-24(12-10-23)18-3-1-2-8-21-18/h1-8,14H,9-13H2

Download   format file 
Drug Similarity  |  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)=129.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.908 g/mol  logS: -4.62254  SlogP: 4.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578707  Sterimol/B1: 2.80034  Sterimol/B2: 3.52867  Sterimol/B3: 3.79396
  Sterimol/B4: 8.00166  Sterimol/L: 17.9305 
 
 Surface and Volume Properties
  Accessible surface: 627.384  Positive charged surface: 370.64  Negative charged surface: 256.744  Volume: 345
  Hydrophobic surface: 588.699  Hydrophilic surface: 38.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs01664811
ENAMINE-ZINC06508112