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


CHEMDIV-ZINC06918081

 MMsINC code: MMs01062165
Type: Neutral
Formula: C18H16FN3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)Nc1ccc(F)cc1)CS(=O)(=O)C2
InChI:   InChI=1/C18H16FN3O3S2/c19-12-3-7-13(8-4-12)20-17(23)11-1-5-14(6-2-11)21-18-22-15-9-27(24,25)10-16(15)26-18/h1-8,15-16H,9-10H2,(H,20,23)(H,21,22)/t15-,16+/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)=94.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.474 g/mol  logS: -5.4034  SlogP: 2.7583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02878  Sterimol/B1: 2.13926  Sterimol/B2: 4.01885  Sterimol/B3: 4.68789
  Sterimol/B4: 5.45543  Sterimol/L: 20.5827 
 
 Surface and Volume Properties
  Accessible surface: 618.994  Positive charged surface: 317.658  Negative charged surface: 301.336  Volume: 334.875
  Hydrophobic surface: 440.866  Hydrophilic surface: 178.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.