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


APOLLO-ZINC00158618

 MMsINC code: MMs00044991
Type: Neutral
Formula: C5H6BrNS
SMILES:   Brc1sc(nc1C)C
InChI:   InChI=1/C5H6BrNS/c1-3-5(6)8-4(2)7-3/h1-2H3

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)=16.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.08 g/mol  logS: -1.96184  SlogP: 2.52244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452533  Sterimol/B1: 2.3743  Sterimol/B2: 2.43133  Sterimol/B3: 2.51202
  Sterimol/B4: 5.43346  Sterimol/L: 9.46561 
 
 Surface and Volume Properties
  Accessible surface: 323.325  Positive charged surface: 133.874  Negative charged surface: 189.45  Volume: 138.875
  Hydrophobic surface: 310.23  Hydrophilic surface: 13.095
 
 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.