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


ENAMINE-ZINC03235189

 MMsINC code: MMs01321339
Type: Neutral
Formula: C19H12N2O5S
SMILES:   s1c2c(nc1NC(=O)COC(=O)C=1Oc3c(cccc3)C(=O)C=1)cccc2
InChI:   InChI=1/C19H12N2O5S/c22-13-9-15(26-14-7-3-1-5-11(13)14)18(24)25-10-17(23)21-19-20-12-6-2-4-8-16(12)27-19/h1-9H,10H2,(H,20,21,23)

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)=94.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.38 g/mol  logS: -6.47204  SlogP: 2.9372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00116486  Sterimol/B1: 2.29703  Sterimol/B2: 2.30606  Sterimol/B3: 3.169
  Sterimol/B4: 7.33077  Sterimol/L: 20.2267 
 
 Surface and Volume Properties
  Accessible surface: 630.402  Positive charged surface: 338.427  Negative charged surface: 291.975  Volume: 323.75
  Hydrophobic surface: 454.387  Hydrophilic surface: 176.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.