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


CHEMBLOCK-ZINC04492320

 MMsINC code: MMs00554168
Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1ccc(cc1)/C(=N\NC(=O)CSCc1ccc(OC)cc1)/C
InChI:   InChI=1/C18H19ClN2O2S/c1-13(15-5-7-16(19)8-6-15)20-21-18(22)12-24-11-14-3-9-17(23-2)10-4-14/h3-10H,11-12H2,1-2H3,(H,21,22)/b20-13+

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)=113.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -5.62086  SlogP: 4.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238459  Sterimol/B1: 1.98217  Sterimol/B2: 3.06341  Sterimol/B3: 4.37151
  Sterimol/B4: 7.08478  Sterimol/L: 22.4914 
 
 Surface and Volume Properties
  Accessible surface: 652.289  Positive charged surface: 371.673  Negative charged surface: 280.616  Volume: 338.875
  Hydrophobic surface: 549.572  Hydrophilic surface: 102.717
 
 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.