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


ASINEX-ZINC00903768

 MMsINC code: MMs00213812
Type: Neutral
Formula: C17H16N2O5S
SMILES:   S(=O)(=O)(NNC(=O)c1oc2c(c1)cccc2)c1ccc(OCC)cc1
InChI:   InChI=1/C17H16N2O5S/c1-2-23-13-7-9-14(10-8-13)25(21,22)19-18-17(20)16-11-12-5-3-4-6-15(12)24-16/h3-11,19H,2H2,1H3,(H,18,20)

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)=94.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.39 g/mol  logS: -5.53373  SlogP: 2.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314442  Sterimol/B1: 2.40736  Sterimol/B2: 2.92897  Sterimol/B3: 3.9463
  Sterimol/B4: 9.74125  Sterimol/L: 16.6634 
 
 Surface and Volume Properties
  Accessible surface: 615.429  Positive charged surface: 334.34  Negative charged surface: 275.156  Volume: 314.5
  Hydrophobic surface: 446.783  Hydrophilic surface: 168.646
 
 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.