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


CHEMDIV-ZINC06823661

 MMsINC code: MMs01044731
Type: Neutral
Formula: C15H14ClN3O3S2
SMILES:   Clc1ccccc1CNS(=O)(=O)C=1C(=O)N2C(SC=C2C)=NC=1C
InChI:   InChI=1/C15H14ClN3O3S2/c1-9-8-23-15-18-10(2)13(14(20)19(9)15)24(21,22)17-7-11-5-3-4-6-12(11)16/h3-6,8,17H,7H2,1-2H3

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)=38.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.88 g/mol  logS: -4.18942  SlogP: 3.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137139  Sterimol/B1: 2.32124  Sterimol/B2: 3.90765  Sterimol/B3: 4.98031
  Sterimol/B4: 8.2832  Sterimol/L: 15.2306 
 
 Surface and Volume Properties
  Accessible surface: 566.326  Positive charged surface: 251.413  Negative charged surface: 314.913  Volume: 312.25
  Hydrophobic surface: 413.538  Hydrophilic surface: 152.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.