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


ENAMINE-ZINC03432153

 MMsINC code: MMs01438355
Type: Neutral
Formula: C15H13FN4O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1N)-c1ccccc1F
InChI:   InChI=1/C15H13FN4O3S/c1-22-14(21)12-7-6-9(23-12)8-24-15-19-18-13(20(15)17)10-4-2-3-5-11(10)16/h2-7H,8,17H2,1H3

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)=67.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -6.62121  SlogP: 2.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275198  Sterimol/B1: 2.4022  Sterimol/B2: 2.56477  Sterimol/B3: 4.34331
  Sterimol/B4: 6.56848  Sterimol/L: 19.732 
 
 Surface and Volume Properties
  Accessible surface: 594.713  Positive charged surface: 336.947  Negative charged surface: 257.766  Volume: 295.5
  Hydrophobic surface: 403.314  Hydrophilic surface: 191.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.