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


MAYBRIDGE-ZINC01030400

 MMsINC code: MMs02149386
Type: Neutral
Formula: C12H14F3N3O4S
SMILES:   S(=O)(=O)(NCCN1CCNC1=O)c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C12H14F3N3O4S/c13-12(14,15)22-9-1-3-10(4-2-9)23(20,21)17-6-8-18-7-5-16-11(18)19/h1-4,17H,5-8H2,(H,16,19)

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)=22.7665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.321 g/mol  logS: -2.46883  SlogP: 1.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912208  Sterimol/B1: 3.00992  Sterimol/B2: 4.92603  Sterimol/B3: 4.98921
  Sterimol/B4: 5.67839  Sterimol/L: 14.7465 
 
 Surface and Volume Properties
  Accessible surface: 542.312  Positive charged surface: 286.486  Negative charged surface: 255.826  Volume: 270.75
  Hydrophobic surface: 263.997  Hydrophilic surface: 278.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.