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


KEYORGANICS-ZINC03116619

 MMsINC code: MMs02112585
Type: Neutral
Formula: C16H10Cl2N2O2S
SMILES:   Clc1cc(ccc1Cl)C(Oc1nc(sc1C)-c1ccncc1)=O
InChI:   InChI=1/C16H10Cl2N2O2S/c1-9-14(20-15(23-9)10-4-6-19-7-5-10)22-16(21)11-2-3-12(17)13(18)8-11/h2-8H,1H3

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)=75.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.24 g/mol  logS: -5.88932  SlogP: 5.03952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314938  Sterimol/B1: 2.19239  Sterimol/B2: 2.26094  Sterimol/B3: 2.51207
  Sterimol/B4: 8.90215  Sterimol/L: 17.7528 
 
 Surface and Volume Properties
  Accessible surface: 570.542  Positive charged surface: 273.746  Negative charged surface: 296.796  Volume: 304.375
  Hydrophobic surface: 507.012  Hydrophilic surface: 63.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.