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


PUBCHEM-ZINC06206009

 MMsINC code: MMs03613734
Type: Neutral
Formula: C16H18N2O5S
SMILES:   s1cccc1C1NC(=O)NC(COC(=O)\C=C/C)=C1C(OCC)=O
InChI:   InChI=1/C16H18N2O5S/c1-3-6-12(19)23-9-10-13(15(20)22-4-2)14(18-16(21)17-10)11-7-5-8-24-11/h3,5-8,14H,4,9H2,1-2H3,(H2,17,18,21)/b6-3-/t14-/m1/s1

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)=27.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -3.87888  SlogP: 2.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722505  Sterimol/B1: 2.49743  Sterimol/B2: 3.18636  Sterimol/B3: 4.35138
  Sterimol/B4: 10.221  Sterimol/L: 16.1402 
 
 Surface and Volume Properties
  Accessible surface: 597.495  Positive charged surface: 345.424  Negative charged surface: 252.071  Volume: 314.125
  Hydrophobic surface: 405.408  Hydrophilic surface: 192.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.