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


OAKWOOD-ZINC04294653

 MMsINC code: MMs02552237
Type: Neutral
Formula: C10H10BrNO4S
SMILES:   Brc1cc(cc(S(=O)(=O)NC2CC2)c1)C(O)=O
InChI:   InChI=1/C10H10BrNO4S/c11-7-3-6(10(13)14)4-9(5-7)17(15,16)12-8-1-2-8/h3-5,8,12H,1-2H2,(H,13,14)

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)=15.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.163 g/mol  logS: -2.83503  SlogP: 1.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164054  Sterimol/B1: 3.24294  Sterimol/B2: 3.84492  Sterimol/B3: 4.37256
  Sterimol/B4: 6.80195  Sterimol/L: 12.9948 
 
 Surface and Volume Properties
  Accessible surface: 471.204  Positive charged surface: 198.407  Negative charged surface: 272.797  Volume: 233.25
  Hydrophobic surface: 252.293  Hydrophilic surface: 218.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02552238
OAKWOOD-ZINC04294653