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


ENAMINE-ZINC03350795

MMsINC code: MMs01389455

Type: Neutral
Formula: C17H19ClN4O4S2
SMILES:   Clc1ccc(cc1)C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2sccc2)CC1
InChI:   InChI=1/C17H19ClN4O4S2/c18-14-5-3-13(4-6-14)17(24)20-19-15(23)12-21-7-9-22(10-8-21)28(25,26)16-2-1-11-27-16/h1-6,11H,7-10,12H2,(H,19,23)(H,20,24)

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)=117.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.948 g/mol  logS: -4.26943  SlogP: 1.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261572  Sterimol/B1: 2.55107  Sterimol/B2: 3.11441  Sterimol/B3: 4.50282
  Sterimol/B4: 7.10267  Sterimol/L: 21.3344 
 
 Surface and Volume Properties
  Accessible surface: 682.684  Positive charged surface: 343.863  Negative charged surface: 338.821  Volume: 368.75
  Hydrophobic surface: 530.134  Hydrophilic surface: 152.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01389456
ENAMINE-ZINC03350795