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


NCID-ZINC01709529

 MMsINC code: MMs02336935
Type: Neutral
Formula: C13H19NO2S
SMILES:   S(=O)(=O)(N(C)C)C1(CCCC1)c1ccccc1
InChI:   InChI=1/C13H19NO2S/c1-14(2)17(15,16)13(10-6-7-11-13)12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3

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)=58.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.366 g/mol  logS: -2.1984  SlogP: 2.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333345  Sterimol/B1: 2.4429  Sterimol/B2: 3.29108  Sterimol/B3: 4.74947
  Sterimol/B4: 7.59575  Sterimol/L: 10.7411 
 
 Surface and Volume Properties
  Accessible surface: 432.458  Positive charged surface: 300.245  Negative charged surface: 132.213  Volume: 246.5
  Hydrophobic surface: 385.831  Hydrophilic surface: 46.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.