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


ENAMINE-ZINC05023314

 MMsINC code: MMs01577225
Type: Ionized
Formula: C21H17FN3O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N2N=C(CC2c2ccc(F)cc2)c2ccccc2)cc1
InChI:   InChI=1/C21H17FN3O2S/c22-17-8-6-16(7-9-17)21-14-20(15-4-2-1-3-5-15)24-25(21)18-10-12-19(13-11-18)28(23,26)27/h1-13,21H,14H2,(H-,23,26,27)/q-1/t21-/m0/s1

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)=92.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.45 g/mol  logS: -5.72593  SlogP: 4.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113918  Sterimol/B1: 2.81218  Sterimol/B2: 4.16995  Sterimol/B3: 4.22879
  Sterimol/B4: 9.49564  Sterimol/L: 16.6352 
 
 Surface and Volume Properties
  Accessible surface: 638.765  Positive charged surface: 301.891  Negative charged surface: 336.874  Volume: 353.375
  Hydrophobic surface: 527.288  Hydrophilic surface: 111.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01577224
ENAMINE-ZINC05023314