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


PUBCHEM-ZINC03154706

 MMsINC code: MMs03002266
Type: Neutral
Formula: C18H20N2O8S
SMILES:   S(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1OC(=O)C)(=O)(=O)c1ccccc1
InChI:   InChI=1/C18H20N2O8S/c1-11-9-20(18(23)19-17(11)22)16-8-14(27-12(2)21)15(28-16)10-26-29(24,25)13-6-4-3-5-7-13/h3-7,9,14-16H,8,10H2,1-2H3,(H,19,22,23)/t14-,15+,16+/m1/s1

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)=39.3966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.43 g/mol  logS: -3.30311  SlogP: 0.8942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580403  Sterimol/B1: 2.7374  Sterimol/B2: 2.75475  Sterimol/B3: 4.16203
  Sterimol/B4: 9.93278  Sterimol/L: 17.8466 
 
 Surface and Volume Properties
  Accessible surface: 669.589  Positive charged surface: 364.354  Negative charged surface: 305.235  Volume: 357.5
  Hydrophobic surface: 443.911  Hydrophilic surface: 225.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.