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


CHEMBLOCK-ZINC01424629

 MMsINC code: MMs00520304
Type: Neutral
Formula: C18H15F2N5OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1F)c1nnc(n1CC=C)-c1cccnc1
InChI:   InChI=1/C18H15F2N5OS/c1-2-8-25-17(12-4-3-7-21-10-12)23-24-18(25)27-11-16(26)22-15-6-5-13(19)9-14(15)20/h2-7,9-10H,1,8,11H2,(H,22,26)

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)=99.3304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.414 g/mol  logS: -6.01067  SlogP: 3.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103948  Sterimol/B1: 2.15146  Sterimol/B2: 2.31169  Sterimol/B3: 3.32991
  Sterimol/B4: 8.02619  Sterimol/L: 20.6111 
 
 Surface and Volume Properties
  Accessible surface: 623.784  Positive charged surface: 350.593  Negative charged surface: 273.191  Volume: 334.375
  Hydrophobic surface: 448.499  Hydrophilic surface: 175.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.