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


ENAMINE-ZINC03423442

 MMsINC code: MMs01433142
Type: Neutral
Formula: C17H20N4O2S
SMILES:   S(CC(=O)N1CCN(CC1)C(=O)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C17H20N4O2S/c1-12-18-15-6-4-3-5-14(15)17(19-12)24-11-16(23)21-9-7-20(8-10-21)13(2)22/h3-6H,7-11H2,1-2H3

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)=82.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -3.74873  SlogP: 1.72102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211807  Sterimol/B1: 2.16658  Sterimol/B2: 2.83147  Sterimol/B3: 3.19278
  Sterimol/B4: 8.00422  Sterimol/L: 18.1028 
 
 Surface and Volume Properties
  Accessible surface: 596.879  Positive charged surface: 384.059  Negative charged surface: 207.228  Volume: 324.25
  Hydrophobic surface: 463.093  Hydrophilic surface: 133.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.