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


ENAMINE-ZINC03313612

 MMsINC code: MMs01365480
Type: Neutral
Formula: C12H16F2N2O2S
SMILES:   S(=O)(=O)(N1CCCN(CC1)C)c1cc(F)c(F)cc1
InChI:   InChI=1/C12H16F2N2O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10/h3-4,9H,2,5-8H2,1H3

Download   format file 
Drug Similarity  |  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)=48.1472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.334 g/mol  logS: -2.1369  SlogP: 1.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779941  Sterimol/B1: 3.12745  Sterimol/B2: 3.49166  Sterimol/B3: 3.58827
  Sterimol/B4: 5.01495  Sterimol/L: 14.2768 
 
 Surface and Volume Properties
  Accessible surface: 465.215  Positive charged surface: 296.415  Negative charged surface: 168.8  Volume: 244.625
  Hydrophobic surface: 415.574  Hydrophilic surface: 49.641
 
 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


MMs01365481
ENAMINE-ZINC03313612