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


CHEMDIV-ZINC05036510

 MMsINC code: MMs00982219
Type: Neutral
Formula: C18H26ClN3OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCCN1CCCCC1C
InChI:   InChI=1/C18H26ClN3OS/c1-3-22-14-12-17(19)24-16(14)11-15(22)18(23)20-8-6-10-21-9-5-4-7-13(21)2/h11-13H,3-10H2,1-2H3,(H,20,23)/t13-/m0/s1

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)=20.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.945 g/mol  logS: -4.04417  SlogP: 4.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320809  Sterimol/B1: 2.4286  Sterimol/B2: 3.44479  Sterimol/B3: 3.47287
  Sterimol/B4: 7.83328  Sterimol/L: 19.7326 
 
 Surface and Volume Properties
  Accessible surface: 655.942  Positive charged surface: 406.953  Negative charged surface: 248.989  Volume: 354.625
  Hydrophobic surface: 575.238  Hydrophilic surface: 80.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00982220
CHEMDIV-ZINC05036510