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


ASINEX-ZINC02302822

 MMsINC code: MMs00268327
Type: Ionized
Formula: C16H12N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)Nc2c(cccc2)C=1O
InChI:   InChI=1/C16H13N3O5S/c17-25(23,24)12-8-4-3-7-11(12)19-16(22)13-14(20)9-5-1-2-6-10(9)18-15(13)21/h1-8H,(H5,17,18,19,20,21,22,23,24)/p-1

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)=45.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.354 g/mol  logS: -4.14629  SlogP: 1.5181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684817  Sterimol/B1: 2.41572  Sterimol/B2: 3.88694  Sterimol/B3: 5.09617
  Sterimol/B4: 6.17211  Sterimol/L: 16.3819 
 
 Surface and Volume Properties
  Accessible surface: 551.292  Positive charged surface: 254.957  Negative charged surface: 296.335  Volume: 294.75
  Hydrophobic surface: 347.469  Hydrophilic surface: 203.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 3  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:  
   
Parent related molecule:


MMs00268326
ASINEX-ZINC02302822