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


ENAMINE-ZINC03384598

 MMsINC code: MMs01409489
Type: Neutral
Formula: C13H17NO5S2
SMILES:   s1c(ccc1C)C(OCC(=O)N(C)C1CCS(=O)(=O)C1)=O
InChI:   InChI=1/C13H17NO5S2/c1-9-3-4-11(20-9)13(16)19-7-12(15)14(2)10-5-6-21(17,18)8-10/h3-4,10H,5-8H2,1-2H3/t10-/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)=53.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.413 g/mol  logS: -2.41503  SlogP: 0.85882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366922  Sterimol/B1: 2.38384  Sterimol/B2: 3.55928  Sterimol/B3: 3.61153
  Sterimol/B4: 6.07967  Sterimol/L: 17.8644 
 
 Surface and Volume Properties
  Accessible surface: 554.238  Positive charged surface: 299.158  Negative charged surface: 255.08  Volume: 284.5
  Hydrophobic surface: 405.497  Hydrophilic surface: 148.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.