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


ASINEX-ZINC04897190

 MMsINC code: MMs00398087
Type: Tautomer
Formula: C15H18N2S
SMILES:   Sc1nc(nc2c1cccc2)CCC1CCCC1
InChI:   InChI=1/C15H18N2S/c18-15-12-7-3-4-8-13(12)16-14(17-15)10-9-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,17,18)

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)=40.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.389 g/mol  logS: -6.13178  SlogP: 4.04127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566621  Sterimol/B1: 3.11298  Sterimol/B2: 3.6239  Sterimol/B3: 4.02764
  Sterimol/B4: 5.78385  Sterimol/L: 15.4642 
 
 Surface and Volume Properties
  Accessible surface: 510.794  Positive charged surface: 328.096  Negative charged surface: 177.163  Volume: 260.875
  Hydrophobic surface: 427.426  Hydrophilic surface: 83.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00398086
ASINEX-ZINC04897190