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


ENAMINE-ZINC00121467

 MMsINC code: MMs01224499
Type: Neutral
Formula: C16H13FN2O4S
SMILES:   s1ccnc1NC(C=1OC(=CC(=O)C=1O)CO)c1ccc(F)cc1
InChI:   InChI=1/C16H13FN2O4S/c17-10-3-1-9(2-4-10)13(19-16-18-5-6-24-16)15-14(22)12(21)7-11(8-20)23-15/h1-7,13,20,22H,8H2,(H,18,19)/t13-/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)=54.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.354 g/mol  logS: -4.15113  SlogP: 2.776  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294579  Sterimol/B1: 3.61197  Sterimol/B2: 4.70621  Sterimol/B3: 5.29113
  Sterimol/B4: 6.60803  Sterimol/L: 14.4019 
 
 Surface and Volume Properties
  Accessible surface: 556.649  Positive charged surface: 315.854  Negative charged surface: 240.795  Volume: 292.875
  Hydrophobic surface: 382.682  Hydrophilic surface: 173.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.