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


ENAMINE-ZINC06552241

 MMsINC code: MMs01672086
Type: Neutral
Formula: C16H19NO7S
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)COC(=O)C1CCC1
InChI:   InChI=1/C16H19NO7S/c1-8-11(15(20)22-2)13(25-12(8)16(21)23-3)17-10(18)7-24-14(19)9-5-4-6-9/h9H,4-7H2,1-3H3,(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)=89.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.394 g/mol  logS: -3.86108  SlogP: 1.91152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217343  Sterimol/B1: 2.9331  Sterimol/B2: 3.30938  Sterimol/B3: 6.08507
  Sterimol/B4: 7.61774  Sterimol/L: 17.0803 
 
 Surface and Volume Properties
  Accessible surface: 649.609  Positive charged surface: 313.25  Negative charged surface: 164.335  Volume: 324.375
  Hydrophobic surface: 506.904  Hydrophilic surface: 142.705
 
 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.