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


ACROSORGANICS-ZINC04262596

 MMsINC code: MMs00017685
Type: Neutral
Formula: C5H4N4S2
SMILES:   S=C1NC(=S)Nc2nc[nH]c12
InChI:   InChI=1/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

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)=-19.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.247 g/mol  logS: -3.47622  SlogP: 0.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.22668e-07  Sterimol/B1: 2.33279  Sterimol/B2: 2.33551  Sterimol/B3: 3.00583
  Sterimol/B4: 5.98939  Sterimol/L: 10.9568 
 
 Surface and Volume Properties
  Accessible surface: 327.763  Positive charged surface: 152.983  Negative charged surface: 174.779  Volume: 145.75
  Hydrophobic surface: 60.381  Hydrophilic surface: 267.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00017686
ACROSORGANICS-ZINC04262596