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


ASINEX-ZINC04478355

 MMsINC code: MMs00340382
Type: Neutral
Formula: C15H17ClN4OS
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)Nc2sccn2)ccc1
InChI:   InChI=1/C15H17ClN4OS/c16-12-2-1-3-13(10-12)20-7-5-19(6-8-20)11-14(21)18-15-17-4-9-22-15/h1-4,9-10H,5-8,11H2,(H,17,18,21)

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)=144.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.847 g/mol  logS: -3.56111  SlogP: 2.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459401  Sterimol/B1: 2.52982  Sterimol/B2: 2.84197  Sterimol/B3: 4.9103
  Sterimol/B4: 6.21209  Sterimol/L: 18.2512 
 
 Surface and Volume Properties
  Accessible surface: 567.685  Positive charged surface: 343.531  Negative charged surface: 224.154  Volume: 298.75
  Hydrophobic surface: 484.16  Hydrophilic surface: 83.525
 
 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


MMs00340383
ASINEX-ZINC04478355