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


ENAMINE-ZINC03539269

 MMsINC code: MMs01498180
Type: Neutral
Formula: C21H23F3N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1ccc(F)c(F)c1F)C)\C=C\c1ccc
cc1
InChI:   InChI=1/C21H22F3N3O3S/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)26-10-12-27(13-11-26)31(29,30)14-9-16-5-3-2-4-6-16/h2-9,14-15H,10-13H2,1H3,(H,25,28)/p+1/b14-9+/t15-/m1/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)=91.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.493 g/mol  logS: -4.74597  SlogP: 1.6321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937147  Sterimol/B1: 3.18042  Sterimol/B2: 4.66152  Sterimol/B3: 5.50698
  Sterimol/B4: 6.54153  Sterimol/L: 17.5399 
 
 Surface and Volume Properties
  Accessible surface: 670.771  Positive charged surface: 363.714  Negative charged surface: 307.057  Volume: 397.5
  Hydrophobic surface: 553.864  Hydrophilic surface: 116.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01498181
ENAMINE-ZINC03539269