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


OTAVA-ZINC00387129

 MMsINC code: MMs02555027
Type: Neutral
Formula: C11H15FN2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(F)ccc1
InChI:   InChI=1/C11H15FN2O2S/c1-13-5-7-14(8-6-13)17(15,16)11-4-2-3-10(12)9-11/h2-4,9H,5-8H2,1H3

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)=42.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.317 g/mol  logS: -1.64015  SlogP: 0.7618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843856  Sterimol/B1: 2.24054  Sterimol/B2: 3.66551  Sterimol/B3: 3.81695
  Sterimol/B4: 4.65402  Sterimol/L: 13.5727 
 
 Surface and Volume Properties
  Accessible surface: 442.82  Positive charged surface: 290.267  Negative charged surface: 152.552  Volume: 227.5
  Hydrophobic surface: 385.031  Hydrophilic surface: 57.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02555028
OTAVA-ZINC00387129