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


IBS-ZINC01260236

 MMsINC code: MMs01764817
Type: Neutral
Formula: C17H14ClN3OS2
SMILES:   Clc1cc(ccc1)C(=O)NC(=S)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C17H14ClN3OS2/c18-11-5-3-4-10(8-11)15(22)20-17(23)21-16-13(9-19)12-6-1-2-7-14(12)24-16/h3-5,8H,1-2,6-7H2,(H2,20,21,22,23)

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)=154.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.904 g/mol  logS: -6.9574  SlogP: 4.27872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00909504  Sterimol/B1: 2.93651  Sterimol/B2: 2.98305  Sterimol/B3: 3.21202
  Sterimol/B4: 6.72808  Sterimol/L: 18.3848 
 
 Surface and Volume Properties
  Accessible surface: 584.193  Positive charged surface: 296.064  Negative charged surface: 288.129  Volume: 323.875
  Hydrophobic surface: 420.965  Hydrophilic surface: 163.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.