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


ENAMINE-ZINC05944203

 MMsINC code: MMs01648351
Type: Neutral
Formula: C15H15N3O5S
SMILES:   s1cccc1\C=C\C(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O
InChI:   InChI=1/C15H15N3O5S/c1-17-13(16)12(14(21)18(2)15(17)22)10(19)8-23-11(20)6-5-9-4-3-7-24-9/h3-7H,8,16H2,1-2H3/b6-5+

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)=29.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.367 g/mol  logS: -3.07669  SlogP: 0.5677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00516252  Sterimol/B1: 2.52418  Sterimol/B2: 2.64792  Sterimol/B3: 2.74828
  Sterimol/B4: 6.72578  Sterimol/L: 19.0622 
 
 Surface and Volume Properties
  Accessible surface: 575.21  Positive charged surface: 351.257  Negative charged surface: 223.953  Volume: 299.25
  Hydrophobic surface: 396.5  Hydrophilic surface: 178.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.