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


IBS-ZINC06755039

 MMsINC code: MMs01967629
Type: Neutral
Formula: C12H14N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)N
InChI:   InChI=1/C12H14N2O5S/c1-12(2)3-5-6(4-19-12)20-10(7(5)11(17)18)14-9(16)8(13)15/h3-4H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)

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)=80.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.319 g/mol  logS: -2.90735  SlogP: 0.98777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538733  Sterimol/B1: 2.56993  Sterimol/B2: 3.9111  Sterimol/B3: 4.72247
  Sterimol/B4: 4.94998  Sterimol/L: 15.347 
 
 Surface and Volume Properties
  Accessible surface: 487.827  Positive charged surface: 290.982  Negative charged surface: 196.844  Volume: 247.125
  Hydrophobic surface: 191.283  Hydrophilic surface: 296.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01967630
IBS-ZINC06755039