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


CHEMBRIDGE-ZINC04841106

 MMsINC code: MMs00798265
Type: Neutral
Formula: C8H9N5OS3
SMILES:   s1c(nnc1SC(C(=O)Nc1sccn1)C)N
InChI:   InChI=1/C8H9N5OS3/c1-4(16-8-13-12-6(9)17-8)5(14)11-7-10-2-3-15-7/h2-4H,1H3,(H2,9,12)(H,10,11,14)/t4-/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)=31.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.392 g/mol  logS: -4.46212  SlogP: 1.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299907  Sterimol/B1: 2.36169  Sterimol/B2: 2.46433  Sterimol/B3: 3.84358
  Sterimol/B4: 4.98239  Sterimol/L: 16.7667 
 
 Surface and Volume Properties
  Accessible surface: 475.262  Positive charged surface: 243.065  Negative charged surface: 232.197  Volume: 228.125
  Hydrophobic surface: 232.602  Hydrophilic surface: 242.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.