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


ENAMINE-ZINC03280942

 MMsINC code: MMs01347834
Type: Neutral
Formula: C18H15F2N3O4S
SMILES:   S\1\C(=C\c2cc(OC)c(OC(F)F)cc2)\C(=O)N(CC=C)/C/1=C(/C(=O)N)\C
#N
InChI:   InChI=1/C18H15F2N3O4S/c1-3-6-23-16(25)14(28-17(23)11(9-21)15(22)24)8-10-4-5-12(27-18(19)20)13(7-10)26-2/h3-5,7-8,18H,1,6H2,2H3,(H2,22,24)/b14-8+,17-11+

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)=126.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.397 g/mol  logS: -4.51511  SlogP: 3.03928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113609  Sterimol/B1: 3.02547  Sterimol/B2: 3.74007  Sterimol/B3: 5.15455
  Sterimol/B4: 7.24357  Sterimol/L: 15.233 
 
 Surface and Volume Properties
  Accessible surface: 625.157  Positive charged surface: 352.531  Negative charged surface: 272.626  Volume: 340.5
  Hydrophobic surface: 275.391  Hydrophilic surface: 349.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.