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


CHEMDIV-ZINC06832612

 MMsINC code: MMs01045048
Type: Neutral
Formula: C15H16N2O4S2
SMILES:   s1cccc1CNS(=O)(=O)c1cc2N(CCOc2cc1)C(=O)C
InChI:   InChI=1/C15H16N2O4S2/c1-11(18)17-6-7-21-15-5-4-13(9-14(15)17)23(19,20)16-10-12-3-2-8-22-12/h2-5,8-9,16H,6-7,10H2,1H3

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)=50.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.435 g/mol  logS: -3.10011  SlogP: 2.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118923  Sterimol/B1: 2.44525  Sterimol/B2: 4.38924  Sterimol/B3: 4.52834
  Sterimol/B4: 7.64158  Sterimol/L: 15.6208 
 
 Surface and Volume Properties
  Accessible surface: 560.696  Positive charged surface: 304.531  Negative charged surface: 256.165  Volume: 298.375
  Hydrophobic surface: 435.74  Hydrophilic surface: 124.956
 
 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.