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


ENAMINE-ZINC03435688

 MMsINC code: MMs01440562
Type: Neutral
Formula: C19H22ClN3O4S
SMILES:   Clc1ccc(cc1)C(=O)NCCCC(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C19H22ClN3O4S/c20-16-7-5-15(6-8-16)19(25)23-12-1-2-18(24)22-13-11-14-3-9-17(10-4-14)28(21,26)27/h3-10H,1-2,11-13H2,(H,22,24)(H,23,25)(H2,21,26,27)

Download   format file 
Drug Similarity  |  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)=31.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.921 g/mol  logS: -4.57754  SlogP: 1.85627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173154  Sterimol/B1: 2.41997  Sterimol/B2: 3.53344  Sterimol/B3: 4.81561
  Sterimol/B4: 5.18824  Sterimol/L: 25.1198 
 
 Surface and Volume Properties
  Accessible surface: 723.848  Positive charged surface: 392.292  Negative charged surface: 331.556  Volume: 376.5
  Hydrophobic surface: 499.673  Hydrophilic surface: 224.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01440563
ENAMINE-ZINC03435688