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


ASINEX-ZINC04271880

 MMsINC code: MMs00322346
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S1C(Nc2ccc(cc2)C)C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C14H16N2O4S/c1-3-20-11(17)8-16-13(18)12(21-14(16)19)15-10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3/t12-/m1/s1

Download   format file 
Drug Similarity  |  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)=39.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -3.92194  SlogP: 1.99152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0307756  Sterimol/B1: 2.61022  Sterimol/B2: 3.03696  Sterimol/B3: 4.07518
  Sterimol/B4: 6.13354  Sterimol/L: 17.8383 
 
 Surface and Volume Properties
  Accessible surface: 551.194  Positive charged surface: 316.253  Negative charged surface: 234.941  Volume: 277.5
  Hydrophobic surface: 356.259  Hydrophilic surface: 194.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.