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


IBS-ZINC05454415

 MMsINC code: MMs01949668
Type: Neutral
Formula: C18H12ClN3OS
SMILES:   Clc1cc2[nH]c(SCC(=O)c3cc4c(cc3)cccc4)nc2nc1
InChI:   InChI=1/C18H12ClN3OS/c19-14-8-15-17(20-9-14)22-18(21-15)24-10-16(23)13-6-5-11-3-1-2-4-12(11)7-13/h1-9H,10H2,(H,20,21,22)

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)=69.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.833 g/mol  logS: -8.11806  SlogP: 4.7395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00178426  Sterimol/B1: 2.37426  Sterimol/B2: 2.37585  Sterimol/B3: 3.32297
  Sterimol/B4: 5.63696  Sterimol/L: 20.31 
 
 Surface and Volume Properties
  Accessible surface: 593.694  Positive charged surface: 280.906  Negative charged surface: 301.717  Volume: 310.375
  Hydrophobic surface: 449.755  Hydrophilic surface: 143.939
 
 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.