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


MAYBRIDGE-ZINC04335123

 MMsINC code: MMs02168131
Type: Neutral
Formula: C9H8N4S3
SMILES:   S(CC=C)c1nc2NC(=S)NC(=S)c2cn1
InChI:   InChI=1/C9H8N4S3/c1-2-3-16-9-10-4-5-6(12-9)11-8(15)13-7(5)14/h2,4H,1,3H2,(H2,10,11,12,13,14,15)

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)=-8.10982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.389 g/mol  logS: -5.74131  SlogP: 1.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208481  Sterimol/B1: 2.33371  Sterimol/B2: 3.30844  Sterimol/B3: 4.18947
  Sterimol/B4: 5.30496  Sterimol/L: 15.8059 
 
 Surface and Volume Properties
  Accessible surface: 457.089  Positive charged surface: 211.513  Negative charged surface: 245.576  Volume: 222.125
  Hydrophobic surface: 127.272  Hydrophilic surface: 329.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.