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


PUBCHEM-ZINC01276851

 MMsINC code: MMs02792687
Type: Neutral
Formula: C15H15NO4S2
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N(CC(OC(C)C)=O)C1=S
InChI:   InChI=1/C15H15NO4S2/c1-9(2)20-13(18)8-16-14(19)12(22-15(16)21)7-10-4-3-5-11(17)6-10/h3-7,9,17H,8H2,1-2H3/b12-7-

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)=70.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -4.93859  SlogP: 2.545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448448  Sterimol/B1: 2.29374  Sterimol/B2: 4.85175  Sterimol/B3: 5.00572
  Sterimol/B4: 5.14788  Sterimol/L: 17.2591 
 
 Surface and Volume Properties
  Accessible surface: 574.499  Positive charged surface: 302.655  Negative charged surface: 271.844  Volume: 295.5
  Hydrophobic surface: 318.88  Hydrophilic surface: 255.619
 
 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.