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


CHEMBLOCK-ZINC01432314

 MMsINC code: MMs00524375
Type: Neutral
Formula: C21H16FNO5S
SMILES:   S(=O)(=O)(NC(Cc1ccc(F)cc1)C(O)=O)c1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C21H16FNO5S/c22-14-7-5-13(6-8-14)11-18(21(24)25)23-29(26,27)15-9-10-20-17(12-15)16-3-1-2-4-19(16)28-20/h1-10,12,18,23H,11H2,(H,24,25)/t18-/m1/s1

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)=54.4354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.425 g/mol  logS: -6.63506  SlogP: 3.69927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178846  Sterimol/B1: 3.46197  Sterimol/B2: 4.41272  Sterimol/B3: 4.94559
  Sterimol/B4: 5.36941  Sterimol/L: 16.1367 
 
 Surface and Volume Properties
  Accessible surface: 569.132  Positive charged surface: 286.379  Negative charged surface: 277.325  Volume: 351.875
  Hydrophobic surface: 401.089  Hydrophilic surface: 168.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00524376
CHEMBLOCK-ZINC01432314