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


IBS-ZINC06756155

 MMsINC code: MMs01968029
Type: Neutral
Formula: C14H18N2O6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)NCCO
InChI:   InChI=1/C14H18N2O6S/c1-14(2)5-7-8(6-22-14)23-12(9(7)13(20)21)16-11(19)10(18)15-3-4-17/h17H,3-6H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)

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)=88.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -2.59882  SlogP: 0.61097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324973  Sterimol/B1: 2.53119  Sterimol/B2: 3.87699  Sterimol/B3: 4.32241
  Sterimol/B4: 5.41103  Sterimol/L: 17.9775 
 
 Surface and Volume Properties
  Accessible surface: 572.016  Positive charged surface: 372.875  Negative charged surface: 199.141  Volume: 294.375
  Hydrophobic surface: 286.288  Hydrophilic surface: 285.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01968030
IBS-ZINC06756155