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


CHEMDIV-ZINC00212256

 MMsINC code: MMs00840844
Type: Neutral
Formula: C13H12ClN3O2S
SMILES:   Clc1cc(-n2nc3c(CS(=O)C3)c2NC(=O)C)ccc1
InChI:   InChI=1/C13H12ClN3O2S/c1-8(18)15-13-11-6-20(19)7-12(11)16-17(13)10-4-2-3-9(14)5-10/h2-5H,6-7H2,1H3,(H,15,18)/t20-/m0/s1

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)=103.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.777 g/mol  logS: -3.30332  SlogP: 2.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700832  Sterimol/B1: 2.05183  Sterimol/B2: 2.36353  Sterimol/B3: 4.29833
  Sterimol/B4: 8.68992  Sterimol/L: 14.2005 
 
 Surface and Volume Properties
  Accessible surface: 502.595  Positive charged surface: 267.443  Negative charged surface: 235.152  Volume: 258.625
  Hydrophobic surface: 408.025  Hydrophilic surface: 94.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.