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


ENAMINE-ZINC00402610

 MMsINC code: MMs01229940
Type: Neutral
Formula: C12H13NO4S2
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1SC#N
InChI:   InChI=1/C12H13NO4S2/c1-4-16-10(14)8-7(3)9(11(15)17-5-2)19-12(8)18-6-13/h4-5H2,1-3H3

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)=47.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.371 g/mol  logS: -4.53589  SlogP: 2.9831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048193  Sterimol/B1: 2.10788  Sterimol/B2: 3.16942  Sterimol/B3: 4.89133
  Sterimol/B4: 7.9947  Sterimol/L: 16.2937 
 
 Surface and Volume Properties
  Accessible surface: 537.996  Positive charged surface: 297.753  Negative charged surface: 240.243  Volume: 263.875
  Hydrophobic surface: 351.401  Hydrophilic surface: 186.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.