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


PUBCHEM-ZINC02024901

 MMsINC code: MMs02857642
Type: Neutral
Formula: C10H9N3S2
SMILES:   S1c2c(-n3c1nnc3S)c(cc(c2)C)C
InChI:   InChI=1/C10H9N3S2/c1-5-3-6(2)8-7(4-5)15-10-12-11-9(14)13(8)10/h3-4H,1-2H3,(H,11,14)

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)=124.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.335 g/mol  logS: -5.16115  SlogP: 2.63744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029055  Sterimol/B1: 2.34806  Sterimol/B2: 2.57285  Sterimol/B3: 4.25424
  Sterimol/B4: 5.34926  Sterimol/L: 11.5686 
 
 Surface and Volume Properties
  Accessible surface: 389.865  Positive charged surface: 168.07  Negative charged surface: 221.796  Volume: 202
  Hydrophobic surface: 272.249  Hydrophilic surface: 117.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.