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


CHEMDIV-ZINC06808614

 MMsINC code: MMs01036146
Type: Neutral
Formula: C16H14ClN3O3S2
SMILES:   Clc1cc(NC(=O)CNS(=O)(=O)c2cc3sc(nc3cc2)C)ccc1
InChI:   InChI=1/C16H14ClN3O3S2/c1-10-19-14-6-5-13(8-15(14)24-10)25(22,23)18-9-16(21)20-12-4-2-3-11(17)7-12/h2-8,18H,9H2,1H3,(H,20,21)

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)=51.3818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.891 g/mol  logS: -4.63098  SlogP: 3.17512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039269  Sterimol/B1: 2.38696  Sterimol/B2: 3.83879  Sterimol/B3: 3.8763
  Sterimol/B4: 8.45949  Sterimol/L: 18.7373 
 
 Surface and Volume Properties
  Accessible surface: 619.473  Positive charged surface: 282.425  Negative charged surface: 337.048  Volume: 325.5
  Hydrophobic surface: 470.622  Hydrophilic surface: 148.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.