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


PUBCHEM-ZINC04461072

 MMsINC code: MMs03122483
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   s1cccc1\C=C\1/S\C(\N(CC(=O)N)C/1=O)=C\C(OCC)=O
InChI:   InChI=1/C14H14N2O4S2/c1-2-20-13(18)7-12-16(8-11(15)17)14(19)10(22-12)6-9-4-3-5-21-9/h3-7H,2,8H2,1H3,(H2,15,17)/b10-6+,12-7+

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)=216.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -3.98934  SlogP: 1.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332562  Sterimol/B1: 2.99656  Sterimol/B2: 3.54265  Sterimol/B3: 4.39385
  Sterimol/B4: 4.40313  Sterimol/L: 17.2065 
 
 Surface and Volume Properties
  Accessible surface: 532.863  Positive charged surface: 300.997  Negative charged surface: 231.866  Volume: 279.625
  Hydrophobic surface: 343.711  Hydrophilic surface: 189.152
 
 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.