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


ENAMINE-ZINC03264652

 MMsINC code: MMs01338863
Type: Neutral
Formula: C19H16ClN3O5S2
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C19H16ClN3O5S2/c20-15-10-16-18(11-17(15)29(21,24)25)30(26,27)23-19(22-16)12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-11,19,22-23H,(H2,21,24,25)/t19-/m0/s1

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)=23.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.938 g/mol  logS: -5.5604  SlogP: 3.2778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211079  Sterimol/B1: 2.54545  Sterimol/B2: 3.45471  Sterimol/B3: 4.84694
  Sterimol/B4: 10.3376  Sterimol/L: 13.3636 
 
 Surface and Volume Properties
  Accessible surface: 603.427  Positive charged surface: 302.091  Negative charged surface: 301.337  Volume: 371.5
  Hydrophobic surface: 389.34  Hydrophilic surface: 214.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01338864
ENAMINE-ZINC03264652