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


NANOSIN-ZINC01994513

 MMsINC code: MMs02201152
Type: Neutral
Formula: C18H16FN3S
SMILES:   S1C=C(NN=C1\N=C/c1ccc(F)cc1)c1ccc(cc1C)C
InChI:   InChI=1/C18H16FN3S/c1-12-3-8-16(13(2)9-12)17-11-23-18(22-21-17)20-10-14-4-6-15(19)7-5-14/h3-11,21H,1-2H3/b20-10-

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)=123.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.411 g/mol  logS: -5.61494  SlogP: 4.46744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695965  Sterimol/B1: 2.71478  Sterimol/B2: 4.29983  Sterimol/B3: 4.53212
  Sterimol/B4: 5.82187  Sterimol/L: 15.1064 
 
 Surface and Volume Properties
  Accessible surface: 542.491  Positive charged surface: 287.867  Negative charged surface: 254.623  Volume: 306.375
  Hydrophobic surface: 440.125  Hydrophilic surface: 102.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.