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


ENAMINE-ZINC03886901

 MMsINC code: MMs01528199
Type: Neutral
Formula: C10H7F6NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C10H7F6NO4S/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)22(20,21)17-4-8(18)19/h1-3,17H,4H2,(H,18,19)

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)=39.2232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.223 g/mol  logS: -3.3318  SlogP: 2.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155741  Sterimol/B1: 2.95563  Sterimol/B2: 4.55619  Sterimol/B3: 4.7173
  Sterimol/B4: 4.75401  Sterimol/L: 12.7016 
 
 Surface and Volume Properties
  Accessible surface: 473.006  Positive charged surface: 128.515  Negative charged surface: 344.492  Volume: 228.875
  Hydrophobic surface: 81.8295  Hydrophilic surface: 391.1765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01528200
ENAMINE-ZINC03886901