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


KEYORGANICS-ZINC03997374

MMsINC code: MMs02114443

Type: Neutral
Formula: C13H17NO4S
SMILES:   SCC(NC(OCc1ccccc1)=O)C(OCC)=O
InChI:   InChI=1/C13H17NO4S/c1-2-17-12(15)11(9-19)14-13(16)18-8-10-6-4-3-5-7-10/h3-7,11,19H,2,8-9H2,1H3,(H,14,16)/t11-/m0/s1

Download   format file 
Drug Similarity  |  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)=42.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -3.33167  SlogP: 2.0407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419859  Sterimol/B1: 3.20015  Sterimol/B2: 3.35083  Sterimol/B3: 3.47559
  Sterimol/B4: 6.46715  Sterimol/L: 17.6677 
 
 Surface and Volume Properties
  Accessible surface: 546.738  Positive charged surface: 349.233  Negative charged surface: 197.505  Volume: 265.25
  Hydrophobic surface: 401.276  Hydrophilic surface: 145.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.