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


ENAMINE-ZINC06652161

 MMsINC code: MMs01692740
Type: Neutral
Formula: C20H25N7OS
SMILES:   S(CC(=O)Nc1n(nc(c1)C)-c1ccccc1)c1nnc(n1N)C1CCCCC1
InChI:   InChI=1/C20H25N7OS/c1-14-12-17(27(25-14)16-10-6-3-7-11-16)22-18(28)13-29-20-24-23-19(26(20)21)15-8-4-2-5-9-15/h3,6-7,10-12,15H,2,4-5,8-9,13,21H2,1H3,(H,22,28)

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)=107.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.534 g/mol  logS: -6.20089  SlogP: 3.26452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244156  Sterimol/B1: 2.25988  Sterimol/B2: 3.50586  Sterimol/B3: 3.76853
  Sterimol/B4: 10.134  Sterimol/L: 20.0958 
 
 Surface and Volume Properties
  Accessible surface: 712.219  Positive charged surface: 441.332  Negative charged surface: 270.888  Volume: 387.125
  Hydrophobic surface: 542.367  Hydrophilic surface: 169.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.