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


ENAMINE-ZINC06550870

 MMsINC code: MMs01671380
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)c1n(ncc1)C(C)C
InChI:   InChI=1/C19H20ClN3O2S/c1-15(2)23-19(12-13-21-23)22(14-16-8-10-17(20)11-9-16)26(24,25)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3

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)=61.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -4.92022  SlogP: 4.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171603  Sterimol/B1: 3.22186  Sterimol/B2: 4.07413  Sterimol/B3: 4.53878
  Sterimol/B4: 6.91643  Sterimol/L: 16.0293 
 
 Surface and Volume Properties
  Accessible surface: 583.426  Positive charged surface: 309.201  Negative charged surface: 274.225  Volume: 357.5
  Hydrophobic surface: 494.91  Hydrophilic surface: 88.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.