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


ENAMINE-ZINC05554074

 MMsINC code: MMs01621036
Type: Neutral
Formula: C19H24N2O4S2
SMILES:   S(=O)(=O)(NC(C)C)c1cc2Cc3cc(S(=O)(=O)NC(C)C)ccc3-c2cc1
InChI:   InChI=1/C19H24N2O4S2/c1-12(2)20-26(22,23)16-5-7-18-14(10-16)9-15-11-17(6-8-19(15)18)27(24,25)21-13(3)4/h5-8,10-13,20-21H,9H2,1-4H3

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)=28.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.543 g/mol  logS: -5.26694  SlogP: 2.63117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754258  Sterimol/B1: 2.4898  Sterimol/B2: 3.94655  Sterimol/B3: 5.08355
  Sterimol/B4: 6.27783  Sterimol/L: 18.3169 
 
 Surface and Volume Properties
  Accessible surface: 646.741  Positive charged surface: 365.404  Negative charged surface: 272.012  Volume: 366.875
  Hydrophobic surface: 411.597  Hydrophilic surface: 235.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.