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


CHEMBRIDGE-ZINC01188896

 MMsINC code: MMs00684199
Type: Neutral
Formula: C20H21N5O2S
SMILES:   s1cccc1C(=O)Nc1n(ncc1C(=O)N1CCN(CC1)C)-c1ccccc1
InChI:   InChI=1/C20H21N5O2S/c1-23-9-11-24(12-10-23)20(27)16-14-21-25(15-6-3-2-4-7-15)18(16)22-19(26)17-8-5-13-28-17/h2-8,13-14H,9-12H2,1H3,(H,22,26)

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)=132.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.487 g/mol  logS: -3.71358  SlogP: 2.5737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899064  Sterimol/B1: 2.11213  Sterimol/B2: 4.7918  Sterimol/B3: 5.58143
  Sterimol/B4: 7.90374  Sterimol/L: 16.5735 
 
 Surface and Volume Properties
  Accessible surface: 630.723  Positive charged surface: 399.253  Negative charged surface: 231.47  Volume: 367.5
  Hydrophobic surface: 571.944  Hydrophilic surface: 58.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00684200
CHEMBRIDGE-ZINC01188896