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


ENAMINE-ZINC03452364

 MMsINC code: MMs01451572
Type: Neutral
Formula: C18H18ClN5O2S
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2nc1
InChI:   InChI=1/C18H18ClN5O2S/c19-12-9-15-17(20-10-12)23-18(22-15)27-11-16(25)21-13-1-3-14(4-2-13)24-5-7-26-8-6-24/h1-4,9-10H,5-8,11H2,(H,21,25)(H,20,22,23)

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)=148.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.894 g/mol  logS: -6.35625  SlogP: 3.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157248  Sterimol/B1: 2.77496  Sterimol/B2: 3.14726  Sterimol/B3: 3.16234
  Sterimol/B4: 4.84435  Sterimol/L: 23.0207 
 
 Surface and Volume Properties
  Accessible surface: 658.104  Positive charged surface: 413.862  Negative charged surface: 244.242  Volume: 349.625
  Hydrophobic surface: 479.461  Hydrophilic surface: 178.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.