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


ENAMINE-ZINC04818465

 MMsINC code: MMs01553059
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)N(CC)CC)=O
InChI:   InChI=1/C17H20N2O5S2/c1-3-19(4-2)15(20)12-24-17(21)13-8-5-6-9-14(13)18-26(22,23)16-10-7-11-25-16/h5-11,18H,3-4,12H2,1-2H3

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)=70.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -4.11446  SlogP: 2.5741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141391  Sterimol/B1: 2.79  Sterimol/B2: 5.21164  Sterimol/B3: 5.79789
  Sterimol/B4: 6.42341  Sterimol/L: 15.5766 
 
 Surface and Volume Properties
  Accessible surface: 631.004  Positive charged surface: 349.268  Negative charged surface: 281.737  Volume: 349.5
  Hydrophobic surface: 458.485  Hydrophilic surface: 172.519
 
 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.