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


CHEMBRIDGE-ZINC01147812

 MMsINC code: MMs00671728
Type: Tautomer
Formula: C21H15FN2O3S
SMILES:   s1cccc1C(=O)C=1C(N(C(=O)C=1O)c1nc(ccc1)C)c1ccc(F)cc1
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/h2-11,18,26H,1H3/t18-/m1/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)=76.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -5.15462  SlogP: 4.46902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19965  Sterimol/B1: 2.78697  Sterimol/B2: 4.45659  Sterimol/B3: 4.62352
  Sterimol/B4: 8.50049  Sterimol/L: 15.887 
 
 Surface and Volume Properties
  Accessible surface: 618.263  Positive charged surface: 303.429  Negative charged surface: 314.834  Volume: 348.875
  Hydrophobic surface: 503.145  Hydrophilic surface: 115.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00671727
CHEMBRIDGE-ZINC01147812