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


ASINEX-ZINC02462420

 MMsINC code: MMs00271905
Type: Tautomer
Formula: C17H16N4S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)c1nc2c(n1CC)cccc2
InChI:   InChI=1/C17H16N4S/c1-2-21-15-10-6-5-9-14(15)20-17(21)22-11-16-18-12-7-3-4-8-13(12)19-16/h3-10H,2,11H2,1H3,(H,18,19)

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)=36.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -5.66836  SlogP: 4.7576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475971  Sterimol/B1: 2.54411  Sterimol/B2: 3.25727  Sterimol/B3: 4.51311
  Sterimol/B4: 7.8758  Sterimol/L: 17.8516 
 
 Surface and Volume Properties
  Accessible surface: 570.068  Positive charged surface: 338.452  Negative charged surface: 231.616  Volume: 295.375
  Hydrophobic surface: 447.797  Hydrophilic surface: 122.271
 
 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:  
   
Parent related molecule:


MMs00271904
ASINEX-ZINC02462420