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


NCID-ZINC01670624

 MMsINC code: MMs02306621
Type: Neutral
Formula: C8H10N5S+
SMILES:   S(CC=C)c1nc(nc2[nH+]c[nH]c12)N
InChI:   InChI=1/C8H9N5S/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)/p+1

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)=-22.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.269 g/mol  logS: -3.59906  SlogP: 0.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301692  Sterimol/B1: 2.41949  Sterimol/B2: 3.34997  Sterimol/B3: 3.78472
  Sterimol/B4: 5.77329  Sterimol/L: 13.1761 
 
 Surface and Volume Properties
  Accessible surface: 415.325  Positive charged surface: 299.272  Negative charged surface: 116.053  Volume: 189.25
  Hydrophobic surface: 110.773  Hydrophilic surface: 304.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02306622
NCID-ZINC01670624