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


CHEMDIV-ZINC02974680

 MMsINC code: MMs00900220
Type: Neutral
Formula: C26H22ClN5O2S
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NCCc2ccc(S(=O)(=O)N)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C26H22ClN5O2S/c27-20-8-10-21(11-9-20)32-16-23(19-4-2-1-3-5-19)24-25(30-17-31-26(24)32)29-15-14-18-6-12-22(13-7-18)35(28,33)34/h1-13,16-17H,14-15H2,(H2,28,33,34)(H,29,30,31)

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)=88.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.014 g/mol  logS: -8.85694  SlogP: 5.04287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387769  Sterimol/B1: 2.41347  Sterimol/B2: 3.53396  Sterimol/B3: 3.7091
  Sterimol/B4: 10.2195  Sterimol/L: 23.3549 
 
 Surface and Volume Properties
  Accessible surface: 783.564  Positive charged surface: 412.523  Negative charged surface: 366.419  Volume: 452.375
  Hydrophobic surface: 581.649  Hydrophilic surface: 201.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00900221
CHEMDIV-ZINC02974680