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


ASINEX-ZINC00332788

 MMsINC code: MMs00119844
Type: Neutral
Formula: C7H9BrN2OS
SMILES:   BrC(C(=O)Nc1sccn1)(C)C
InChI:   InChI=1/C7H9BrN2OS/c1-7(2,8)5(11)10-6-9-3-4-12-6/h3-4H,1-2H3,(H,9,10,11)

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)=32.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.132 g/mol  logS: -2.80629  SlogP: 2.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660178  Sterimol/B1: 2.38034  Sterimol/B2: 3.27048  Sterimol/B3: 4.22657
  Sterimol/B4: 4.66813  Sterimol/L: 11.7752 
 
 Surface and Volume Properties
  Accessible surface: 383.744  Positive charged surface: 185.999  Negative charged surface: 197.745  Volume: 185.625
  Hydrophobic surface: 221.833  Hydrophilic surface: 161.911
 
 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.