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


IFLAB-ZINC02468219

 MMsINC code: MMs01991702
Type: Neutral
Formula: C15H14FN5OS2
SMILES:   s1c(nnc1NC(=O)CSc1nccn1-c1ccc(F)cc1)CC
InChI:   InChI=1/C15H14FN5OS2/c1-2-13-19-20-14(24-13)18-12(22)9-23-15-17-7-8-21(15)11-5-3-10(16)4-6-11/h3-8H,2,9H2,1H3,(H,18,20,22)

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)=72.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -5.75379  SlogP: 3.15607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230637  Sterimol/B1: 2.32658  Sterimol/B2: 3.8021  Sterimol/B3: 4.71592
  Sterimol/B4: 6.58757  Sterimol/L: 18.9375 
 
 Surface and Volume Properties
  Accessible surface: 607.011  Positive charged surface: 345.753  Negative charged surface: 261.258  Volume: 312.125
  Hydrophobic surface: 433.594  Hydrophilic surface: 173.417
 
 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.