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


CHEMDIV-ZINC06806320

 MMsINC code: MMs01033642
Type: Neutral
Formula: C18H26N4O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C18H26N4O2S/c1-3-21(4-2)8-7-19-17(23)14-5-6-15-16(13-14)25-18(20-15)22-9-11-24-12-10-22/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,23)

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)=114.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -3.58906  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180339  Sterimol/B1: 2.32614  Sterimol/B2: 2.43696  Sterimol/B3: 4.2936
  Sterimol/B4: 6.16573  Sterimol/L: 20.5669 
 
 Surface and Volume Properties
  Accessible surface: 664.87  Positive charged surface: 486.329  Negative charged surface: 178.541  Volume: 351.625
  Hydrophobic surface: 527.832  Hydrophilic surface: 137.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs01033643
CHEMDIV-ZINC06806320