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


PUBCHEM-ZINC06420209

 MMsINC code: MMs03721958
Type: Neutral
Formula: C19H20N2O6S
SMILES:   s1c2c(CCCCC2)c(C(OC)=O)c1NC(=O)COC(=O)c1cccnc1O
InChI:   InChI=1/C19H20N2O6S/c1-26-19(25)15-11-6-3-2-4-8-13(11)28-17(15)21-14(22)10-27-18(24)12-7-5-9-20-16(12)23/h5,7,9H,2-4,6,8,10H2,1H3,(H,20,23)(H,21,22)

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)=109.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -4.40498  SlogP: 2.69964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194427  Sterimol/B1: 1.969  Sterimol/B2: 2.51015  Sterimol/B3: 3.81455
  Sterimol/B4: 9.41174  Sterimol/L: 18.9755 
 
 Surface and Volume Properties
  Accessible surface: 666.011  Positive charged surface: 457.211  Negative charged surface: 208.8  Volume: 353.125
  Hydrophobic surface: 489.294  Hydrophilic surface: 176.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.