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


IBS-ZINC00217393

 MMsINC code: MMs01732785
Type: Neutral
Formula: C12H15N5OS
SMILES:   s1c2c(nc1N=C1NCN(CN1)CCO)cccc2
InChI:   InChI=1/C12H15N5OS/c18-6-5-17-7-13-11(14-8-17)16-12-15-9-3-1-2-4-10(9)19-12/h1-4,18H,5-8H2,(H2,13,14,15,16)

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)=3.07784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.352 g/mol  logS: -2.065  SlogP: 0.6859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336851  Sterimol/B1: 2.52829  Sterimol/B2: 3.01951  Sterimol/B3: 3.27712
  Sterimol/B4: 6.45904  Sterimol/L: 14.7473 
 
 Surface and Volume Properties
  Accessible surface: 496.519  Positive charged surface: 335.639  Negative charged surface: 160.88  Volume: 250.75
  Hydrophobic surface: 340.303  Hydrophilic surface: 156.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.