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


ENAMINE-ZINC05652233

 MMsINC code: MMs01630838
Type: Neutral
Formula: C16H19N5O3S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCC2OCCC2)cc1
InChI:   InChI=1/C16H19N5O3S2/c22-26(23,21-15-17-8-2-9-18-15)14-6-4-12(5-7-14)20-16(25)19-11-13-3-1-10-24-13/h2,4-9,13H,1,3,10-11H2,(H,17,18,21)(H2,19,20,25)/t13-/m0/s1

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)=45.8913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.492 g/mol  logS: -4.50629  SlogP: 1.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377469  Sterimol/B1: 2.51122  Sterimol/B2: 3.45472  Sterimol/B3: 3.64745
  Sterimol/B4: 7.80463  Sterimol/L: 19.5174 
 
 Surface and Volume Properties
  Accessible surface: 633.216  Positive charged surface: 416.159  Negative charged surface: 217.057  Volume: 339.5
  Hydrophobic surface: 417.943  Hydrophilic surface: 215.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.