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


CHEMDIV-ZINC05151355

 MMsINC code: MMs00993084
Type: Neutral
Formula: C17H16FN3O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)Nc3ccc(F)cc3C)ccc2nc1C
InChI:   InChI=1/C17H16FN3O3S2/c1-10-7-12(18)3-5-14(10)21-17(22)9-19-26(23,24)13-4-6-15-16(8-13)25-11(2)20-15/h3-8,19H,9H2,1-2H3,(H,21,22)

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)=59.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -4.35214  SlogP: 2.96924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712256  Sterimol/B1: 2.70895  Sterimol/B2: 3.308  Sterimol/B3: 5.15477
  Sterimol/B4: 8.0854  Sterimol/L: 18.4395 
 
 Surface and Volume Properties
  Accessible surface: 621.316  Positive charged surface: 314.892  Negative charged surface: 306.424  Volume: 330.625
  Hydrophobic surface: 481.335  Hydrophilic surface: 139.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.