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


PUBCHEM-ZINC01757807

 MMsINC code: MMs02820111
Type: Neutral
Formula: C3H3BrN2S
SMILES:   Brc1nc(sc1)N
InChI:   InChI=1/C3H3BrN2S/c4-2-1-7-3(5)6-2/h1H,(H2,5,6)

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)=-3.08304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.041 g/mol  logS: -1.97878  SlogP: 1.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.88577e-07  Sterimol/B1: 2.18496  Sterimol/B2: 2.18504  Sterimol/B3: 2.96492
  Sterimol/B4: 4.72497  Sterimol/L: 9.06817 
 
 Surface and Volume Properties
  Accessible surface: 286.715  Positive charged surface: 97.1335  Negative charged surface: 189.581  Volume: 114.125
  Hydrophobic surface: 185.566  Hydrophilic surface: 101.149
 
 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.