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


IBS-ZINC02197780

 MMsINC code: MMs01799442
Type: Neutral
Formula: C16H13ClN6O2S
SMILES:   Clc1ccccc1N\N=C(\Sc1nnnn1-c1ccccc1)/C(OC)=O
InChI:   InChI=1/C16H13ClN6O2S/c1-25-15(24)14(19-18-13-10-6-5-9-12(13)17)26-16-20-21-22-23(16)11-7-3-2-4-8-11/h2-10,18H,1H3/b19-14-

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)=139.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.839 g/mol  logS: -5.82216  SlogP: 3.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798035  Sterimol/B1: 2.03778  Sterimol/B2: 3.46905  Sterimol/B3: 4.72733
  Sterimol/B4: 11.2703  Sterimol/L: 15.356 
 
 Surface and Volume Properties
  Accessible surface: 611.26  Positive charged surface: 291.168  Negative charged surface: 287.826  Volume: 330.625
  Hydrophobic surface: 521.546  Hydrophilic surface: 89.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01799443
IBS-ZINC02197780