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


COMGENEX-ZINC04763093

 MMsINC code: MMs01158768
Type: Neutral
Formula: C18H22ClN3O2S
SMILES:   Clc1ccccc1C(=O)N(CCC(C)C)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C18H22ClN3O2S/c1-12(2)8-9-22(17(24)14-6-4-5-7-15(14)19)11-16(23)21-18-20-10-13(3)25-18/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,21,23)

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)=138.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.912 g/mol  logS: -5.49992  SlogP: 4.23192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752811  Sterimol/B1: 2.82941  Sterimol/B2: 3.26609  Sterimol/B3: 3.80052
  Sterimol/B4: 9.74321  Sterimol/L: 16.3427 
 
 Surface and Volume Properties
  Accessible surface: 640.562  Positive charged surface: 373.308  Negative charged surface: 267.254  Volume: 349.375
  Hydrophobic surface: 526.622  Hydrophilic surface: 113.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.