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


PEPTECH-ZINC02529149

 MMsINC code: MMs02616628
Type: Neutral
Formula: C7H8BrNO2S
SMILES:   Brc1sc(cc1)CC(N)C(O)=O
InChI:   InChI=1/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1

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)=32.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.116 g/mol  logS: -2.31543  SlogP: 1.46497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919129  Sterimol/B1: 2.55046  Sterimol/B2: 2.75223  Sterimol/B3: 3.67064
  Sterimol/B4: 4.59005  Sterimol/L: 12.8064 
 
 Surface and Volume Properties
  Accessible surface: 394.076  Positive charged surface: 171.191  Negative charged surface: 222.884  Volume: 181.875
  Hydrophobic surface: 253.361  Hydrophilic surface: 140.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.