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


ENAMINE-ZINC03411018

 MMsINC code: MMs01425736
Type: Neutral
Formula: C16H22N2O7S2
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCS(=O)(=O)C1)CC)c1cc2OCCOc2cc1
InChI:   InChI=1/C16H22N2O7S2/c1-2-18(10-16(19)17-12-5-8-26(20,21)11-12)27(22,23)13-3-4-14-15(9-13)25-7-6-24-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,17,19)/t12-/m0/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)=63.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.491 g/mol  logS: -2.5096  SlogP: -0.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423346  Sterimol/B1: 2.40464  Sterimol/B2: 2.55482  Sterimol/B3: 5.27989
  Sterimol/B4: 7.13256  Sterimol/L: 19.1512 
 
 Surface and Volume Properties
  Accessible surface: 634.683  Positive charged surface: 392.861  Negative charged surface: 241.822  Volume: 347.625
  Hydrophobic surface: 430.194  Hydrophilic surface: 204.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.