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


ENAMINE-ZINC05858099

 MMsINC code: MMs01642682
Type: Neutral
Formula: C20H18F2N2O3S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1cc(OC)c(OC(F)F)cc1
InChI:   InChI=1/C20H18F2N2O3S/c1-11-16(18(25)12-6-4-3-5-7-12)17(24-20(28)23-11)13-8-9-14(27-19(21)22)15(10-13)26-2/h3-10,17,19H,1-2H3,(H2,23,24,28)/t17-/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)=90.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.437 g/mol  logS: -5.60991  SlogP: 4.4877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196855  Sterimol/B1: 2.29867  Sterimol/B2: 4.18796  Sterimol/B3: 6.49749
  Sterimol/B4: 9.15726  Sterimol/L: 14.3643 
 
 Surface and Volume Properties
  Accessible surface: 605.808  Positive charged surface: 324.203  Negative charged surface: 281.605  Volume: 352.5
  Hydrophobic surface: 378.124  Hydrophilic surface: 227.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.