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


PUBCHEM-ZINC02700359

 MMsINC code: MMs02911295
Type: Neutral
Formula: C14H13NO4S2
SMILES:   S1\C(=C(\C)/c2ccc(O)cc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C14H13NO4S2/c1-8(9-2-4-10(16)5-3-9)12-13(19)15(14(20)21-12)7-6-11(17)18/h2-5,16H,6-7H2,1H3,(H,17,18)/b12-8+

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)=37.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -3.77071  SlogP: 2.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796894  Sterimol/B1: 2.57218  Sterimol/B2: 2.58184  Sterimol/B3: 3.96732
  Sterimol/B4: 7.95526  Sterimol/L: 13.5521 
 
 Surface and Volume Properties
  Accessible surface: 532.193  Positive charged surface: 273.293  Negative charged surface: 258.9  Volume: 278.625
  Hydrophobic surface: 261.706  Hydrophilic surface: 270.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02911296
PUBCHEM-ZINC02700359