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


CHEMDIV-ZINC04914535

 MMsINC code: MMs00965861
Type: Neutral
Formula: C21H19FN3S+
SMILES:   S(Cc1ccccc1F)c1[nH+]c2c(n1Cc1ccc(cc1)C)cncc2
InChI:   InChI=1/C21H18FN3S/c1-15-6-8-16(9-7-15)13-25-20-12-23-11-10-19(20)24-21(25)26-14-17-4-2-3-5-18(17)22/h2-12H,13-14H2,1H3/p+1

Download   format file 
Drug Similarity  |  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)=40.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.468 g/mol  logS: -6.3439  SlogP: 5.17132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115663  Sterimol/B1: 2.54993  Sterimol/B2: 2.55666  Sterimol/B3: 5.51191
  Sterimol/B4: 9.92927  Sterimol/L: 15.7301 
 
 Surface and Volume Properties
  Accessible surface: 598.872  Positive charged surface: 372.768  Negative charged surface: 226.104  Volume: 351
  Hydrophobic surface: 490.41  Hydrophilic surface: 108.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00965862
CHEMDIV-ZINC04914535