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


PUBCHEM-ZINC05887236

 MMsINC code: MMs03429619
Type: Tautomer
Formula: C21H16FN2O3S+
SMILES:   s1cccc1C(=O)C1C(\[N+](=C\2/NC(=CC=C/2)C)\C(=O)C1=O)c1ccc(F)c
c1
InChI:   InChI=1/C21H15FN2O3S/c1-12-4-2-6-16(23-12)24-18(13-7-9-14(22)10-8-13)17(20(26)21(24)27)19(25)15-5-3-11-28-15/h2-11,17-18H,1H3/p+1/t17-,18-/m0/s1

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)=58.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -5.55367  SlogP: 3.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123824  Sterimol/B1: 3.93139  Sterimol/B2: 4.4285  Sterimol/B3: 5.429
  Sterimol/B4: 5.67395  Sterimol/L: 15.9841 
 
 Surface and Volume Properties
  Accessible surface: 574.262  Positive charged surface: 291.307  Negative charged surface: 282.955  Volume: 345
  Hydrophobic surface: 459.45  Hydrophilic surface: 114.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03429618
PUBCHEM-ZINC05887236