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


ENAMINE-ZINC04924758

 MMsINC code: MMs01564920
Type: Neutral
Formula: C16H17NO4S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OCC(=O)NCCOC)=O
InChI:   InChI=1/C16H17NO4S2/c1-20-7-6-17-15(18)11-21-16(19)13(14-5-3-9-23-14)10-12-4-2-8-22-12/h2-5,8-10H,6-7,11H2,1H3,(H,17,18)/b13-10+

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)=102.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -3.97847  SlogP: 2.656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216568  Sterimol/B1: 3.2866  Sterimol/B2: 3.56176  Sterimol/B3: 3.89071
  Sterimol/B4: 6.38852  Sterimol/L: 19.4228 
 
 Surface and Volume Properties
  Accessible surface: 610.701  Positive charged surface: 390.148  Negative charged surface: 220.553  Volume: 315.75
  Hydrophobic surface: 521.101  Hydrophilic surface: 89.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.