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


ASINEX-ZINC00888527

 MMsINC code: MMs00208927
Type: Neutral
Formula: C17H16ClN3OS2
SMILES:   Clc1cccc(NC(=O)CSc2ncnc3sc(C)c(c23)C)c1C
InChI:   InChI=1/C17H16ClN3OS2/c1-9-11(3)24-17-15(9)16(19-8-20-17)23-7-14(22)21-13-6-4-5-12(18)10(13)2/h4-6,8H,7H2,1-3H3,(H,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)=92.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -7.25038  SlogP: 5.00076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166565  Sterimol/B1: 2.61978  Sterimol/B2: 3.00385  Sterimol/B3: 3.08947
  Sterimol/B4: 7.61804  Sterimol/L: 18.86 
 
 Surface and Volume Properties
  Accessible surface: 607.746  Positive charged surface: 322.97  Negative charged surface: 280.037  Volume: 330.25
  Hydrophobic surface: 486.206  Hydrophilic surface: 121.54
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.