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


PUBCHEM-ZINC02001736

 MMsINC code: MMs02843808
Type: Neutral
Formula: C7H9BrClF2NO3S
SMILES:   BrC(Cl)C(SCC(NC(=O)C)C(O)=O)(F)F
InChI:   InChI=1/C7H9BrClF2NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15)/t4-,6-/m1/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)=38.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.572 g/mol  logS: -3.25703  SlogP: 2.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849253  Sterimol/B1: 2.35633  Sterimol/B2: 2.97943  Sterimol/B3: 4.20156
  Sterimol/B4: 7.55883  Sterimol/L: 13.752 
 
 Surface and Volume Properties
  Accessible surface: 476.205  Positive charged surface: 174.849  Negative charged surface: 301.356  Volume: 227.75
  Hydrophobic surface: 138.312  Hydrophilic surface: 337.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02843809
PUBCHEM-ZINC02001736