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


ENAMINE-ZINC05585650

 MMsINC code: MMs01625861
Type: Neutral
Formula: C21H20F2N2O3S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1c1ccccc1)C)c1ccccc1OC(F)F
InChI:   InChI=1/C21H20F2N2O3S/c1-3-27-19(26)17-13(2)25(14-9-5-4-6-10-14)21(29)24-18(17)15-11-7-8-12-16(15)28-20(22)23/h4-12,18,20H,3H2,1-2H3,(H,24,29)/t18-/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)=122.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.464 g/mol  logS: -6.15047  SlogP: 5.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121712  Sterimol/B1: 2.73169  Sterimol/B2: 3.57607  Sterimol/B3: 5.10008
  Sterimol/B4: 8.14481  Sterimol/L: 15.4419 
 
 Surface and Volume Properties
  Accessible surface: 605.216  Positive charged surface: 330.003  Negative charged surface: 275.213  Volume: 368.25
  Hydrophobic surface: 417.65  Hydrophilic surface: 187.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.