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


ENAMINE-ZINC06507290

 MMsINC code: MMs01664272
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1ccccc1-c1nnc(SCC2OCCC2)n1Cc1ccccc1
InChI:   InChI=1/C20H20ClN3OS/c21-18-11-5-4-10-17(18)19-22-23-20(26-14-16-9-6-12-25-16)24(19)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/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)=75.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -7.3834  SlogP: 5.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695923  Sterimol/B1: 2.39647  Sterimol/B2: 4.23445  Sterimol/B3: 4.4298
  Sterimol/B4: 8.10361  Sterimol/L: 17.5957 
 
 Surface and Volume Properties
  Accessible surface: 624.772  Positive charged surface: 367.546  Negative charged surface: 257.226  Volume: 361.5
  Hydrophobic surface: 554.557  Hydrophilic surface: 70.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.