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


ENAMINE-ZINC05413458

 MMsINC code: MMs01610244
Type: Neutral
Formula: C15H20N2O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)C(SCC(O)=O)C)ccc1
InChI:   InChI=1/C15H20N2O6S2/c1-11(24-10-14(18)19)15(20)16-12-3-2-4-13(9-12)25(21,22)17-5-7-23-8-6-17/h2-4,9,11H,5-8,10H2,1H3,(H,16,20)(H,18,19)/t11-/m1/s1

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)=85.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.465 g/mol  logS: -3.10694  SlogP: 0.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461936  Sterimol/B1: 1.99249  Sterimol/B2: 4.28087  Sterimol/B3: 5.94019
  Sterimol/B4: 5.94463  Sterimol/L: 19.9399 
 
 Surface and Volume Properties
  Accessible surface: 615.726  Positive charged surface: 387.853  Negative charged surface: 227.872  Volume: 330.375
  Hydrophobic surface: 366.729  Hydrophilic surface: 248.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01610245
ENAMINE-ZINC05413458