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


IBS-ZINC02388472

 MMsINC code: MMs01848733
Type: Neutral
Formula: C18H13F2N3O2S
SMILES:   S(Cc1c(F)cccc1F)c1nnc(n1Cc1occc1)-c1occc1
InChI:   InChI=1/C18H13F2N3O2S/c19-14-5-1-6-15(20)13(14)11-26-18-22-21-17(16-7-3-9-25-16)23(18)10-12-4-2-8-24-12/h1-9H,10-11H2

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)=36.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.383 g/mol  logS: -7.63097  SlogP: 5.2827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519662  Sterimol/B1: 3.32648  Sterimol/B2: 3.73804  Sterimol/B3: 4.96451
  Sterimol/B4: 5.95235  Sterimol/L: 17.2743 
 
 Surface and Volume Properties
  Accessible surface: 597.532  Positive charged surface: 279.707  Negative charged surface: 317.825  Volume: 322.25
  Hydrophobic surface: 516.383  Hydrophilic surface: 81.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.