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


ASINEX-ZINC00855491

 MMsINC code: MMs00194809
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCC(=O)Nc2ccc(OC)cc2)nc1
InChI:   InChI=1/C18H16ClN3O2S/c1-24-15-8-6-14(7-9-15)21-17(23)11-25-18-20-10-16(22-18)12-2-4-13(19)5-3-12/h2-10H,11H2,1H3,(H,20,22)(H,21,23)

Download   format file 
Drug Similarity  |  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)=77.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -6.78852  SlogP: 4.4695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00672731  Sterimol/B1: 2.5292  Sterimol/B2: 3.08297  Sterimol/B3: 3.71853
  Sterimol/B4: 3.90051  Sterimol/L: 23.9555 
 
 Surface and Volume Properties
  Accessible surface: 641.301  Positive charged surface: 365.412  Negative charged surface: 275.889  Volume: 335.25
  Hydrophobic surface: 509.303  Hydrophilic surface: 131.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.