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


ENAMINE-ZINC02631821

 MMsINC code: MMs01262837
Type: Neutral
Formula: C15H15FN2O2S
SMILES:   S(=O)(=O)(N\N=C\c1cc(F)ccc1)c1cc(ccc1C)C
InChI:   InChI=1/C15H15FN2O2S/c1-11-6-7-12(2)15(8-11)21(19,20)18-17-10-13-4-3-5-14(16)9-13/h3-10,18H,1-2H3/b17-10+

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)=86.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.361 g/mol  logS: -4.44201  SlogP: 2.75494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133178  Sterimol/B1: 2.11923  Sterimol/B2: 4.3676  Sterimol/B3: 4.47113
  Sterimol/B4: 7.63302  Sterimol/L: 13.7251 
 
 Surface and Volume Properties
  Accessible surface: 530.688  Positive charged surface: 272.003  Negative charged surface: 258.685  Volume: 274.875
  Hydrophobic surface: 434.342  Hydrophilic surface: 96.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.