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


PUBCHEM-ZINC05716264

 MMsINC code: MMs03356934
Type: Neutral
Formula: C9H12N2S2
SMILES:   s1cccc1\C=N\N1CCSCC1
InChI:   InChI=1/C9H12N2S2/c1-2-9(13-5-1)8-10-11-3-6-12-7-4-11/h1-2,5,8H,3-4,6-7H2/b10-8+

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)=66.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.341 g/mol  logS: -2.20602  SlogP: 2.1308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516941  Sterimol/B1: 2.87557  Sterimol/B2: 3.15766  Sterimol/B3: 3.83702
  Sterimol/B4: 4.10427  Sterimol/L: 13.2972 
 
 Surface and Volume Properties
  Accessible surface: 419.774  Positive charged surface: 255.216  Negative charged surface: 164.559  Volume: 201.25
  Hydrophobic surface: 356.128  Hydrophilic surface: 63.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.