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


ENAMINE-ZINC04997322

 MMsINC code: MMs01573838
Type: Neutral
Formula: C14H17N5O2S2
SMILES:   s1c(nnc1SC(C(=O)NC(=O)NC)C)NCc1ccccc1
InChI:   InChI=1/C14H17N5O2S2/c1-9(11(20)17-12(21)15-2)22-14-19-18-13(23-14)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,18)(H2,15,17,20,21)/t9-/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)=26.0441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.455 g/mol  logS: -5.2389  SlogP: 2.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224452  Sterimol/B1: 2.37589  Sterimol/B2: 2.42775  Sterimol/B3: 4.96103
  Sterimol/B4: 5.32092  Sterimol/L: 22.052 
 
 Surface and Volume Properties
  Accessible surface: 621.897  Positive charged surface: 369.423  Negative charged surface: 252.475  Volume: 314.125
  Hydrophobic surface: 403.111  Hydrophilic surface: 218.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.