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


ENAMINE-ZINC03396522

 MMsINC code: MMs01417305
Type: Neutral
Formula: C17H24N4OS
SMILES:   S(CC(=O)Nc1c(cccc1C(C)C)C(C)C)c1nncn1C
InChI:   InChI=1/C17H24N4OS/c1-11(2)13-7-6-8-14(12(3)4)16(13)19-15(22)9-23-17-20-18-10-21(17)5/h6-8,10-12H,9H2,1-5H3,(H,19,22)

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)=89.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.472 g/mol  logS: -5.87878  SlogP: 4.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947386  Sterimol/B1: 2.33746  Sterimol/B2: 2.34671  Sterimol/B3: 5.20377
  Sterimol/B4: 8.86679  Sterimol/L: 15.9177 
 
 Surface and Volume Properties
  Accessible surface: 603.639  Positive charged surface: 413.631  Negative charged surface: 190.008  Volume: 330.375
  Hydrophobic surface: 429.259  Hydrophilic surface: 174.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.