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


ENAMINE-ZINC03237345

 MMsINC code: MMs01322721
Type: Neutral
Formula: C14H13NO3S2
SMILES:   s1cccc1C(OCC(=O)Nc1ccccc1SC)=O
InChI:   InChI=1/C14H13NO3S2/c1-19-11-6-3-2-5-10(11)15-13(16)9-18-14(17)12-7-4-8-20-12/h2-8H,9H2,1H3,(H,15,16)

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)=72.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -4.59111  SlogP: 3.2655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141999  Sterimol/B1: 2.38876  Sterimol/B2: 2.5348  Sterimol/B3: 3.47102
  Sterimol/B4: 7.16194  Sterimol/L: 17.2907 
 
 Surface and Volume Properties
  Accessible surface: 543.091  Positive charged surface: 263.652  Negative charged surface: 279.439  Volume: 270.375
  Hydrophobic surface: 429.049  Hydrophilic surface: 114.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.