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


ENAMINE-ZINC03445253

 MMsINC code: MMs01446925
Type: Neutral
Formula: C18H11FN4O4S
SMILES:   S(Cc1oc(nn1)-c1ccc(F)cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H11FN4O4S/c19-12-4-1-10(2-5-12)16-21-20-15(26-16)8-28-18-23-22-17(27-18)11-3-6-13-14(7-11)25-9-24-13/h1-7H,8-9H2

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)=77.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.374 g/mol  logS: -8.79188  SlogP: 4.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246246  Sterimol/B1: 3.41063  Sterimol/B2: 3.45002  Sterimol/B3: 3.70619
  Sterimol/B4: 4.92879  Sterimol/L: 22.9505 
 
 Surface and Volume Properties
  Accessible surface: 635.434  Positive charged surface: 320.991  Negative charged surface: 314.443  Volume: 324.125
  Hydrophobic surface: 404.771  Hydrophilic surface: 230.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.