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


NCID-ZINC00136747

 MMsINC code: MMs02213522
Type: Neutral
Formula: C9H7BrN2S
SMILES:   Brc1ccc(cc1)-c1sc(nc1)N
InChI:   InChI=1/C9H7BrN2S/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-5H,(H2,11,12)

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)=24.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.139 g/mol  logS: -4.0627  SlogP: 3.1548  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.26011e-07  Sterimol/B1: 2.17699  Sterimol/B2: 2.19301  Sterimol/B3: 2.56027
  Sterimol/B4: 4.98496  Sterimol/L: 14.0672 
 
 Surface and Volume Properties
  Accessible surface: 397.964  Positive charged surface: 175.596  Negative charged surface: 222.368  Volume: 192.5
  Hydrophobic surface: 300.181  Hydrophilic surface: 97.783
 
 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.