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


ENAMINE-ZINC03396675

 MMsINC code: MMs01417422
Type: Neutral
Formula: C15H20N4OS
SMILES:   S(C(C(=O)Nc1c(cc(cc1C)C)C)C)c1nncn1C
InChI:   InChI=1/C15H20N4OS/c1-9-6-10(2)13(11(3)7-9)17-14(20)12(4)21-15-18-16-8-19(15)5/h6-8,12H,1-5H3,(H,17,20)/t12-/m0/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)=78.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -4.61903  SlogP: 3.21886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863876  Sterimol/B1: 3.16556  Sterimol/B2: 4.18677  Sterimol/B3: 5.11322
  Sterimol/B4: 5.21303  Sterimol/L: 17.2373 
 
 Surface and Volume Properties
  Accessible surface: 565.389  Positive charged surface: 367.672  Negative charged surface: 197.718  Volume: 297
  Hydrophobic surface: 453.915  Hydrophilic surface: 111.474
 
 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.