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


ENAMINE-ZINC03339134

 MMsINC code: MMs01381973
Type: Neutral
Formula: C19H25FN3O3S+
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CC[NH2+]C(C(=O)NCCc1ccc(F)cc1)C
InChI:   InChI=1/C19H24FN3O3S/c1-14(19(24)23-13-11-15-2-6-17(20)7-3-15)22-12-10-16-4-8-18(9-5-16)27(21,25)26/h2-9,14,22H,10-13H2,1H3,(H,23,24)(H2,21,25,26)/p+1/t14-/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)=33.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.491 g/mol  logS: -4.0132  SlogP: 0.32634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027485  Sterimol/B1: 2.03163  Sterimol/B2: 2.7933  Sterimol/B3: 4.1906
  Sterimol/B4: 6.57142  Sterimol/L: 23.2717 
 
 Surface and Volume Properties
  Accessible surface: 705.961  Positive charged surface: 409.601  Negative charged surface: 296.36  Volume: 370.125
  Hydrophobic surface: 490.649  Hydrophilic surface: 215.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01381975
ENAMINE-ZINC03339134


MMs01381974
ENAMINE-ZINC03339134