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


PUBCHEM-ZINC06391992

 MMsINC code: MMs03703345
Type: Neutral
Formula: C4H5BrN2S
SMILES:   BrCc1nc(sc1)N
InChI:   InChI=1/C4H5BrN2S/c5-1-3-2-8-4(6)7-3/h2H,1H2,(H2,6,7)

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)=5.43553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.068 g/mol  logS: -1.79714  SlogP: 1.8866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636693  Sterimol/B1: 2.27539  Sterimol/B2: 2.54279  Sterimol/B3: 3.75279
  Sterimol/B4: 4.57863  Sterimol/L: 9.76599 
 
 Surface and Volume Properties
  Accessible surface: 317.399  Positive charged surface: 136.78  Negative charged surface: 180.619  Volume: 131.375
  Hydrophobic surface: 123.051  Hydrophilic surface: 194.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.