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


CHEMBLOCK-ZINC01433022

 MMsINC code: MMs00524802
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(C(C(O)=O)C)c1nc2c(ncnc2N)n1CCOc1ccccc1C
InChI:   InChI=1/C17H19N5O3S/c1-10-5-3-4-6-12(10)25-8-7-22-15-13(14(18)19-9-20-15)21-17(22)26-11(2)16(23)24/h3-6,9,11H,7-8H2,1-2H3,(H,23,24)(H2,18,19,20)/t11-/m1/s1

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)=63.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -5.34947  SlogP: 2.62752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121479  Sterimol/B1: 2.01372  Sterimol/B2: 6.31762  Sterimol/B3: 6.73641
  Sterimol/B4: 7.20858  Sterimol/L: 15.2497 
 
 Surface and Volume Properties
  Accessible surface: 639.173  Positive charged surface: 420.253  Negative charged surface: 218.92  Volume: 337.625
  Hydrophobic surface: 359.803  Hydrophilic surface: 279.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00524803
CHEMBLOCK-ZINC01433022