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


IBS-ZINC00500302

 MMsINC code: MMs01740867
Type: Neutral
Formula: C6H9N3O2S
SMILES:   S=C1NC(CC(=O)N)C(=O)N1C
InChI:   InChI=1/C6H9N3O2S/c1-9-5(11)3(2-4(7)10)8-6(9)12/h3H,2H2,1H3,(H2,7,10)(H,8,12)/t3-/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)=0.558659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.223 g/mol  logS: -1.42993  SlogP: -1.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839901  Sterimol/B1: 2.74256  Sterimol/B2: 3.39663  Sterimol/B3: 3.54583
  Sterimol/B4: 5.27293  Sterimol/L: 11.3421 
 
 Surface and Volume Properties
  Accessible surface: 363.217  Positive charged surface: 224.225  Negative charged surface: 138.992  Volume: 157.75
  Hydrophobic surface: 124.962  Hydrophilic surface: 238.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.