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


IBS-ZINC02334328

 MMsINC code: MMs01835429
Type: Neutral
Formula: C13H24N6O2S
SMILES:   s1cc(nc1N)C(CCC(C)C)(CCC(=O)NN)C(=O)NN
InChI:   InChI=1/C13H24N6O2S/c1-8(2)3-5-13(11(21)19-16,6-4-10(20)18-15)9-7-22-12(14)17-9/h7-8H,3-6,15-16H2,1-2H3,(H2,14,17)(H,18,20)(H,19,21)/t13-/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)=104.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.441 g/mol  logS: -3.50296  SlogP: 0.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221778  Sterimol/B1: 2.88256  Sterimol/B2: 2.88325  Sterimol/B3: 5.57188
  Sterimol/B4: 9.63238  Sterimol/L: 14.5586 
 
 Surface and Volume Properties
  Accessible surface: 571.776  Positive charged surface: 365.049  Negative charged surface: 206.726  Volume: 303.875
  Hydrophobic surface: 215.404  Hydrophilic surface: 356.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.