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


PUBCHEM-ZINC02068731

 MMsINC code: MMs02868858
Type: Neutral
Formula: C27H17ClN2O4S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\S\C(=N\c2ccccc2)\N(C\1=O)
c1ccccc1
InChI:   InChI=1/C27H17ClN2O4S/c28-22-13-11-17(15-21(22)26(32)33)23-14-12-20(34-23)16-24-25(31)30(19-9-5-2-6-10-19)27(35-24)29-18-7-3-1-4-8-18/h1-16H,(H,32,33)/b24-16-,29-27+

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)=166.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.962 g/mol  logS: -9.5776  SlogP: 7.1068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372461  Sterimol/B1: 3.48067  Sterimol/B2: 4.11272  Sterimol/B3: 4.11391
  Sterimol/B4: 8.09084  Sterimol/L: 18.909 
 
 Surface and Volume Properties
  Accessible surface: 707.609  Positive charged surface: 363.131  Negative charged surface: 344.478  Volume: 430.875
  Hydrophobic surface: 547.957  Hydrophilic surface: 159.652
 
 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


MMs02868859
PUBCHEM-ZINC02068731