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


ENAMINE-ZINC03285373

 MMsINC code: MMs01350274
Type: Neutral
Formula: C18H18N2O4S2
SMILES:   s1c2c(CCCCC2)c(C(OC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C18H18N2O4S2/c1-24-18(21)15-11-7-3-2-4-9-13(11)25-17(15)19-16-12-8-5-6-10-14(12)26(22,23)20-16/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,20)

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)=90.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -5.80186  SlogP: 3.36454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339873  Sterimol/B1: 1.96918  Sterimol/B2: 2.61558  Sterimol/B3: 3.78232
  Sterimol/B4: 9.71335  Sterimol/L: 16.8056 
 
 Surface and Volume Properties
  Accessible surface: 612.876  Positive charged surface: 357.836  Negative charged surface: 255.039  Volume: 333
  Hydrophobic surface: 480.241  Hydrophilic surface: 132.635
 
 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.