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


IFLAB-ZINC05255152

 MMsINC code: MMs02085241
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C(OC)=O)c1NC(=O)CCCC
InChI:   InChI=1/C16H22N2O5S/c1-4-5-6-12(19)17-14-13(15(20)22-2)10-7-8-18(16(21)23-3)9-11(10)24-14/h4-9H2,1-3H3,(H,17,19)

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)=46.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -3.62703  SlogP: 3.05427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459871  Sterimol/B1: 3.44043  Sterimol/B2: 3.54801  Sterimol/B3: 3.94479
  Sterimol/B4: 8.73362  Sterimol/L: 18.5697 
 
 Surface and Volume Properties
  Accessible surface: 629.801  Positive charged surface: 479.191  Negative charged surface: 150.611  Volume: 325.875
  Hydrophobic surface: 496.355  Hydrophilic surface: 133.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.