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


CHEMBRIDGE-ZINC01088348

 MMsINC code: MMs00659919
Type: Neutral
Formula: C21H17N5OS
SMILES:   Sc1nnc(n1\N=C\c1cc2c3c(n(c2cc1)CC)cccc3)-c1occc1
InChI:   InChI=1/C21H17N5OS/c1-2-25-17-7-4-3-6-15(17)16-12-14(9-10-18(16)25)13-22-26-20(23-24-21(26)28)19-8-5-11-27-19/h3-13H,2H2,1H3,(H,24,28)/b22-13+

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)=97.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.467 g/mol  logS: -8.11516  SlogP: 5.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152964  Sterimol/B1: 2.20231  Sterimol/B2: 4.32743  Sterimol/B3: 6.32465
  Sterimol/B4: 7.94145  Sterimol/L: 16.7203 
 
 Surface and Volume Properties
  Accessible surface: 654.615  Positive charged surface: 328.71  Negative charged surface: 316.002  Volume: 362.75
  Hydrophobic surface: 515.6  Hydrophilic surface: 139.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.