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


ENAMINE-ZINC05120494

 MMsINC code: MMs01589649
Type: Neutral
Formula: C10H14BrNO2S
SMILES:   Brc1cc(S(=O)(=O)NC(CC)C)ccc1
InChI:   InChI=1/C10H14BrNO2S/c1-3-8(2)12-15(13,14)10-6-4-5-9(11)7-10/h4-8,12H,3H2,1-2H3/t8-/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)=2.34424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.197 g/mol  logS: -3.16944  SlogP: 2.5259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156025  Sterimol/B1: 3.37614  Sterimol/B2: 4.22088  Sterimol/B3: 4.60124
  Sterimol/B4: 4.99755  Sterimol/L: 12.7183 
 
 Surface and Volume Properties
  Accessible surface: 448.562  Positive charged surface: 206.28  Negative charged surface: 242.281  Volume: 229.875
  Hydrophobic surface: 339.074  Hydrophilic surface: 109.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.