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


PUBCHEM-ZINC02940760

 MMsINC code: MMs02963537
Type: Neutral
Formula: C17H14F2N4O3S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)Nc3ccc(F)cc3F)C(=O)c2cc1C
InChI:   InChI=1/C17H14F2N4O3S/c1-9-4-11-16(27-9)21-8-23(17(11)26)7-15(25)20-6-14(24)22-13-3-2-10(18)5-12(13)19/h2-5,8H,6-7H2,1H3,(H,20,25)(H,22,24)

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)=69.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.386 g/mol  logS: -5.0191  SlogP: 2.20522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259591  Sterimol/B1: 2.64985  Sterimol/B2: 3.06634  Sterimol/B3: 3.6442
  Sterimol/B4: 5.90842  Sterimol/L: 21.4542 
 
 Surface and Volume Properties
  Accessible surface: 626.097  Positive charged surface: 333.067  Negative charged surface: 293.03  Volume: 322.75
  Hydrophobic surface: 460.31  Hydrophilic surface: 165.787
 
 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.