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


ENAMINE-ZINC03410488

 MMsINC code: MMs01425391
Type: Neutral
Formula: C19H15N3O4S
SMILES:   s1cccc1-c1nn(cc1C(Oc1ccc(cc1OC)C=O)=O)CCC#N
InChI:   InChI=1/C19H15N3O4S/c1-25-16-10-13(12-23)5-6-15(16)26-19(24)14-11-22(8-3-7-20)21-18(14)17-4-2-9-27-17/h2,4-6,9-12H,3,8H2,1H3

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)=91.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -4.1625  SlogP: 3.83198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131948  Sterimol/B1: 2.31041  Sterimol/B2: 4.41049  Sterimol/B3: 7.19888
  Sterimol/B4: 8.19235  Sterimol/L: 18.0423 
 
 Surface and Volume Properties
  Accessible surface: 649.906  Positive charged surface: 392.364  Negative charged surface: 257.542  Volume: 345.25
  Hydrophobic surface: 455.611  Hydrophilic surface: 194.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.