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


CHEMDIV-ZINC04969466

 MMsINC code: MMs00975157
Type: Neutral
Formula: C16H13FN4O3S2
SMILES:   s1cccc1C(=O)NCc1oc(SCC(=O)Nc2ccccc2F)nn1
InChI:   InChI=1/C16H13FN4O3S2/c17-10-4-1-2-5-11(10)19-13(22)9-26-16-21-20-14(24-16)8-18-15(23)12-6-3-7-25-12/h1-7H,8-9H2,(H,18,23)(H,19,22)

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)=65.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -6.13332  SlogP: 3.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204115  Sterimol/B1: 2.52055  Sterimol/B2: 3.54349  Sterimol/B3: 4.36087
  Sterimol/B4: 5.89186  Sterimol/L: 21.9844 
 
 Surface and Volume Properties
  Accessible surface: 637.052  Positive charged surface: 298.356  Negative charged surface: 338.697  Volume: 325.375
  Hydrophobic surface: 433.732  Hydrophilic surface: 203.32
 
 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.