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


CHEMBLOCK-ZINC01024551

 MMsINC code: MMs00510552
Type: Neutral
Formula: C6H10N4O2S
SMILES:   S=C1NC2N(CCO)C(=O)NC2N1
InChI:   InChI=1/C6H10N4O2S/c11-2-1-10-4-3(8-6(10)12)7-5(13)9-4/h3-4,11H,1-2H2,(H,8,12)(H2,7,9,13)/t3-,4-/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)=33.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.238 g/mol  logS: -0.58537  SlogP: -1.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113653  Sterimol/B1: 2.29189  Sterimol/B2: 3.7367  Sterimol/B3: 4.048
  Sterimol/B4: 4.66003  Sterimol/L: 11.5702 
 
 Surface and Volume Properties
  Accessible surface: 373.752  Positive charged surface: 249.197  Negative charged surface: 124.554  Volume: 167.875
  Hydrophobic surface: 114.999  Hydrophilic surface: 258.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.