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


PUBCHEM-ZINC04085695

 MMsINC code: MMs03089007
Type: Neutral
Formula: C7H9NOS2
SMILES:   s1ccc(SC)c1/C(=N/O)/C
InChI:   InChI=1/C7H9NOS2/c1-5(8-9)7-6(10-2)3-4-11-7/h3-4,9H,1-2H3/b8-5-

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)=69.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.287 g/mol  logS: -2.34044  SlogP: 2.6682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322378  Sterimol/B1: 2.09668  Sterimol/B2: 2.20467  Sterimol/B3: 2.59461
  Sterimol/B4: 7.12318  Sterimol/L: 10.8929 
 
 Surface and Volume Properties
  Accessible surface: 361.231  Positive charged surface: 181.786  Negative charged surface: 179.445  Volume: 165.625
  Hydrophobic surface: 262.121  Hydrophilic surface: 99.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.