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


CHEMDIV-ZINC06793062

 MMsINC code: MMs01024322
Type: Neutral
Formula: C17H23N5OS
SMILES:   s1c(nnc1NC(=O)NCc1ccccc1)N(C)C1CCCCC1
InChI:   InChI=1/C17H23N5OS/c1-22(14-10-6-3-7-11-14)17-21-20-16(24-17)19-15(23)18-12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H2,18,19,20,23)

Download   format file 
Drug Similarity  |  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)=21.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.471 g/mol  logS: -5.13459  SlogP: 3.8951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383243  Sterimol/B1: 2.11506  Sterimol/B2: 3.61896  Sterimol/B3: 3.63059
  Sterimol/B4: 5.98358  Sterimol/L: 20.8038 
 
 Surface and Volume Properties
  Accessible surface: 630.518  Positive charged surface: 415.646  Negative charged surface: 214.872  Volume: 335.25
  Hydrophobic surface: 508.479  Hydrophilic surface: 122.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.