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


ASINEX-ZINC00207954

 MMsINC code: MMs00092519
Type: Neutral
Formula: C17H18N4OS
SMILES:   s1cncc1-c1nc2c(n1CC(=O)NC1CCCC1)cccc2
InChI:   InChI=1/C17H18N4OS/c22-16(19-12-5-1-2-6-12)10-21-14-8-4-3-7-13(14)20-17(21)15-9-18-11-23-15/h3-4,7-9,11-12H,1-2,5-6,10H2,(H,19,22)

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)=53.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -4.35117  SlogP: 3.485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601652  Sterimol/B1: 3.09323  Sterimol/B2: 3.21943  Sterimol/B3: 3.87133
  Sterimol/B4: 8.84594  Sterimol/L: 14.7828 
 
 Surface and Volume Properties
  Accessible surface: 556.133  Positive charged surface: 380.961  Negative charged surface: 175.171  Volume: 307.5
  Hydrophobic surface: 456.266  Hydrophilic surface: 99.867
 
 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: no related molecules available.