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


IFLAB-ZINC02457089

 MMsINC code: MMs01990222
Type: Neutral
Formula: C8H18N4O4S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(N)=N
InChI:   InChI=1/C8H18N4O4S/c9-8(10)12-3-1-11(2-4-12)5-7(13)6-17(14,15)16/h7,13H,1-6H2,(H3,9,10)(H,14,15,16)/t7-/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)=15.8668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.322 g/mol  logS: 0.33017  SlogP: -2.81953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591029  Sterimol/B1: 2.74293  Sterimol/B2: 2.9555  Sterimol/B3: 3.68251
  Sterimol/B4: 4.82193  Sterimol/L: 15.4836 
 
 Surface and Volume Properties
  Accessible surface: 468.145  Positive charged surface: 320.279  Negative charged surface: 147.867  Volume: 227.125
  Hydrophobic surface: 181.703  Hydrophilic surface: 286.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.