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


PUBCHEM-ZINC02390829

 MMsINC code: MMs02887032
Type: Neutral
Formula: C10H11N3OS2
SMILES:   s1c2c(nc1SC(C(=O)NN)C)cccc2
InChI:   InChI=1/C10H11N3OS2/c1-6(9(14)13-11)15-10-12-7-4-2-3-5-8(7)16-10/h2-6H,11H2,1H3,(H,13,14)/t6-/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)=79.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.35 g/mol  logS: -4.27883  SlogP: 1.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369932  Sterimol/B1: 2.39663  Sterimol/B2: 3.18903  Sterimol/B3: 3.8424
  Sterimol/B4: 4.62228  Sterimol/L: 15.4601 
 
 Surface and Volume Properties
  Accessible surface: 452.726  Positive charged surface: 237.563  Negative charged surface: 215.163  Volume: 219.5
  Hydrophobic surface: 241.457  Hydrophilic surface: 211.269
 
 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.