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


ENAMINE-ZINC06881371

 MMsINC code: MMs01709630
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1ccccc1CNC(=O)CN1CC(CCC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C21H22ClN3OS/c22-17-8-2-1-6-15(17)12-23-20(26)14-25-11-5-7-16(13-25)21-24-18-9-3-4-10-19(18)27-21/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,26)/t16-/m0/s1

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)=78.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -4.93643  SlogP: 4.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431913  Sterimol/B1: 2.90809  Sterimol/B2: 4.04954  Sterimol/B3: 5.45082
  Sterimol/B4: 6.07375  Sterimol/L: 20.7006 
 
 Surface and Volume Properties
  Accessible surface: 678.516  Positive charged surface: 398.452  Negative charged surface: 280.064  Volume: 369.875
  Hydrophobic surface: 613.142  Hydrophilic surface: 65.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01709631
ENAMINE-ZINC06881371