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


CHEMDIV-ZINC06915090

 MMsINC code: MMs01060763
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1ccc(S(=O)(=O)N2CCN(CC2)c2ccc(OC)cc2)c1C(OC)=O
InChI:   InChI=1/C17H20N2O5S2/c1-23-14-5-3-13(4-6-14)18-8-10-19(11-9-18)26(21,22)15-7-12-25-16(15)17(20)24-2/h3-7,12H,8-11H2,1-2H3

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)=137.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -3.40781  SlogP: 2.0542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481485  Sterimol/B1: 3.13705  Sterimol/B2: 3.20274  Sterimol/B3: 3.99966
  Sterimol/B4: 6.63837  Sterimol/L: 20.041 
 
 Surface and Volume Properties
  Accessible surface: 618.422  Positive charged surface: 400.392  Negative charged surface: 218.03  Volume: 342
  Hydrophobic surface: 523.228  Hydrophilic surface: 95.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.