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


ENAMINE-ZINC05018584

 MMsINC code: MMs01575568
Type: Neutral
Formula: C18H12F2N2O4S
SMILES:   S(C(C(=O)c1cc(F)c(F)cc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H12F2N2O4S/c1-9(16(23)10-2-4-12(19)13(20)6-10)27-18-22-21-17(26-18)11-3-5-14-15(7-11)25-8-24-14/h2-7,9H,8H2,1H3/t9-/m0/s1

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)=86.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.366 g/mol  logS: -7.94657  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216159  Sterimol/B1: 2.17741  Sterimol/B2: 4.02724  Sterimol/B3: 4.47126
  Sterimol/B4: 4.80512  Sterimol/L: 20.1437 
 
 Surface and Volume Properties
  Accessible surface: 599.253  Positive charged surface: 291.626  Negative charged surface: 307.627  Volume: 317.75
  Hydrophobic surface: 403.859  Hydrophilic surface: 195.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.