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


NCID-ZINC01599075

 MMsINC code: MMs02252472
Type: Neutral
Formula: C10H14BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)NCC(C)C)cc1
InChI:   InChI=1/C10H14BrNO2S/c1-8(2)7-12-15(13,14)10-5-3-9(11)4-6-10/h3-6,8,12H,7H2,1-2H3

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)=5.34189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.197 g/mol  logS: -3.044  SlogP: 2.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110829  Sterimol/B1: 2.445  Sterimol/B2: 2.78211  Sterimol/B3: 4.44973
  Sterimol/B4: 6.51781  Sterimol/L: 13.8381 
 
 Surface and Volume Properties
  Accessible surface: 460.213  Positive charged surface: 213.807  Negative charged surface: 246.406  Volume: 231.125
  Hydrophobic surface: 342.881  Hydrophilic surface: 117.332
 
 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.