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


ENAMINE-ZINC03421761

 MMsINC code: MMs01432322
Type: Neutral
Formula: C16H18N4O7S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)Nc1nc(OC)cc(OC)n1)=O
InChI:   InChI=1/C16H18N4O7S/c1-17-28(23,24)11-6-4-5-10(7-11)15(22)27-9-12(21)18-16-19-13(25-2)8-14(20-16)26-3/h4-8,17H,9H2,1-3H3,(H,18,19,20,21)

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)=13.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.407 g/mol  logS: -3.8289  SlogP: 0.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217943  Sterimol/B1: 2.44586  Sterimol/B2: 2.90897  Sterimol/B3: 4.79767
  Sterimol/B4: 7.75046  Sterimol/L: 19.6696 
 
 Surface and Volume Properties
  Accessible surface: 673.626  Positive charged surface: 476.609  Negative charged surface: 197.017  Volume: 346.25
  Hydrophobic surface: 441.966  Hydrophilic surface: 231.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.