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


PUBCHEM-ZINC01083171

 MMsINC code: MMs02766234
Type: Neutral
Formula: C15H8F3NO3S
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=O)NC1=O
InChI:   InChI=1/C15H8F3NO3S/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(22-11)7-12-13(20)19-14(21)23-12/h1-7H,(H,19,20,21)/b12-7-

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)=39.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.293 g/mol  logS: -6.29396  SlogP: 4.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705996  Sterimol/B1: 2.17587  Sterimol/B2: 2.81389  Sterimol/B3: 4.39826
  Sterimol/B4: 6.42298  Sterimol/L: 14.3069 
 
 Surface and Volume Properties
  Accessible surface: 510.819  Positive charged surface: 192.644  Negative charged surface: 318.175  Volume: 263.5
  Hydrophobic surface: 246.751  Hydrophilic surface: 264.068
 
 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.