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


IFLAB-ZINC04318138

 MMsINC code: MMs02040898
Type: Neutral
Formula: C15H16N2O6S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(OC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C15H16N2O6S/c1-8(18)17-6-5-9-10(7-17)24-14(13(9)15(22)23-2)16-11(19)3-4-12(20)21/h3-4H,5-7H2,1-2H3,(H,16,19)(H,20,21)/b4-3+

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)=56.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.367 g/mol  logS: -2.81966  SlogP: 1.28497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314586  Sterimol/B1: 2.14257  Sterimol/B2: 2.59163  Sterimol/B3: 4.09456
  Sterimol/B4: 9.37819  Sterimol/L: 17.5803 
 
 Surface and Volume Properties
  Accessible surface: 589.741  Positive charged surface: 359.731  Negative charged surface: 230.009  Volume: 303
  Hydrophobic surface: 366.38  Hydrophilic surface: 223.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02040899
IFLAB-ZINC04318138