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


CHEMBLOCK-ZINC00511962

 MMsINC code: MMs00504984
Type: Neutral
Formula: C15H19NO2S
SMILES:   S(=O)(=O)(NCCC(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H19NO2S/c1-12(2)9-10-16-19(17,18)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11-12,16H,9-10H2,1-2H3

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)=23.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -4.66016  SlogP: 3.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101472  Sterimol/B1: 3.3701  Sterimol/B2: 3.49416  Sterimol/B3: 4.63472
  Sterimol/B4: 6.96619  Sterimol/L: 14.6085 
 
 Surface and Volume Properties
  Accessible surface: 520.662  Positive charged surface: 293.356  Negative charged surface: 216.778  Volume: 269.875
  Hydrophobic surface: 398.137  Hydrophilic surface: 122.525
 
 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.