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


IBS-ZINC00496334

 MMsINC code: MMs01740064
Type: Neutral
Formula: C8H14N4OS
SMILES:   S=C1NC2N(CC)C(=O)N(C2N1)CC
InChI:   InChI=1/C8H14N4OS/c1-3-11-5-6(10-7(14)9-5)12(4-2)8(11)13/h5-6H,3-4H2,1-2H3,(H2,9,10,14)/t5-,6-/m1/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)=34.8814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.293 g/mol  logS: -1.33634  SlogP: -0.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11647  Sterimol/B1: 2.42535  Sterimol/B2: 2.88056  Sterimol/B3: 3.60903
  Sterimol/B4: 8.22666  Sterimol/L: 11.5022 
 
 Surface and Volume Properties
  Accessible surface: 417.268  Positive charged surface: 266.542  Negative charged surface: 150.726  Volume: 198.375
  Hydrophobic surface: 208.984  Hydrophilic surface: 208.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.