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


ENAMINE-ZINC03294871

 MMsINC code: MMs01355300
Type: Neutral
Formula: C15H21N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCCC2CC)n1N
InChI:   InChI=1/C15H21N5OS2/c1-2-11-6-3-4-8-19(11)13(21)10-23-15-18-17-14(20(15)16)12-7-5-9-22-12/h5,7,9,11H,2-4,6,8,10,16H2,1H3/t11-/m1/s1

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)=83.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.499 g/mol  logS: -5.24437  SlogP: 2.6036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208519  Sterimol/B1: 2.53678  Sterimol/B2: 2.68199  Sterimol/B3: 3.33052
  Sterimol/B4: 7.3124  Sterimol/L: 18.5557 
 
 Surface and Volume Properties
  Accessible surface: 592.487  Positive charged surface: 366.49  Negative charged surface: 225.997  Volume: 321.875
  Hydrophobic surface: 426.499  Hydrophilic surface: 165.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.