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


CHEMDIV-ZINC02948630

 MMsINC code: MMs00896881
Type: Neutral
Formula: C17H20N6O2S
SMILES:   S(CC(=O)Nc1n[nH]c(c1)C)c1nc(NCCOC)c2c(n1)cccc2
InChI:   InChI=1/C17H20N6O2S/c1-11-9-14(23-22-11)20-15(24)10-26-17-19-13-6-4-3-5-12(13)16(21-17)18-7-8-25-2/h3-6,9H,7-8,10H2,1-2H3,(H,18,19,21)(H2,20,22,23,24)

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)=52.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.453 g/mol  logS: -5.06504  SlogP: 2.45042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00963808  Sterimol/B1: 2.79639  Sterimol/B2: 3.03035  Sterimol/B3: 3.20974
  Sterimol/B4: 9.15203  Sterimol/L: 20.4021 
 
 Surface and Volume Properties
  Accessible surface: 674.505  Positive charged surface: 458.241  Negative charged surface: 210.728  Volume: 341.75
  Hydrophobic surface: 458.178  Hydrophilic surface: 216.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.