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


COMGENEX-ZINC04929340

 MMsINC code: MMs01170786
Type: Neutral
Formula: C13H20N2O4S
SMILES:   s1cc(nc1CN(C(=O)CC)CCCOC)C(OC)=O
InChI:   InChI=1/C13H20N2O4S/c1-4-12(16)15(6-5-7-18-2)8-11-14-10(9-20-11)13(17)19-3/h9H,4-8H2,1-3H3

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)=48.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -1.21466  SlogP: 1.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656851  Sterimol/B1: 2.43232  Sterimol/B2: 2.52901  Sterimol/B3: 4.07616
  Sterimol/B4: 10.509  Sterimol/L: 14.5155 
 
 Surface and Volume Properties
  Accessible surface: 570.171  Positive charged surface: 420.918  Negative charged surface: 149.254  Volume: 282.625
  Hydrophobic surface: 454.022  Hydrophilic surface: 116.149
 
 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.