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


PUBCHEM-ZINC04281105

 MMsINC code: MMs03110382
Type: Neutral
Formula: C14H18N2O4S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(OC)=O)c1NC(=O)CC
InChI:   InChI=1/C14H18N2O4S/c1-4-11(18)15-13-12(14(19)20-3)9-5-6-16(8(2)17)7-10(9)21-13/h4-7H2,1-3H3,(H,15,18)

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)=62.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.52713  SlogP: 2.05417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612263  Sterimol/B1: 2.02853  Sterimol/B2: 3.49307  Sterimol/B3: 3.69961
  Sterimol/B4: 8.7952  Sterimol/L: 15.373 
 
 Surface and Volume Properties
  Accessible surface: 544.64  Positive charged surface: 372.237  Negative charged surface: 172.404  Volume: 280.125
  Hydrophobic surface: 412.16  Hydrophilic surface: 132.48
 
 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.