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


ENAMINE-ZINC06508944

 MMsINC code: MMs01665289
Type: Neutral
Formula: C15H15N3O4S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(cc1)C#N
InChI:   InChI=1/C15H15N3O4S2/c1-18(2)24(21,22)15-9-5-13(6-10-15)17-23(19,20)14-7-3-12(11-16)4-8-14/h3-10,17H,1-2H3

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)=41.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.434 g/mol  logS: -3.31121  SlogP: 1.60938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122125  Sterimol/B1: 2.46354  Sterimol/B2: 5.07123  Sterimol/B3: 5.0925
  Sterimol/B4: 6.00741  Sterimol/L: 15.1902 
 
 Surface and Volume Properties
  Accessible surface: 565.397  Positive charged surface: 315.427  Negative charged surface: 249.97  Volume: 308.625
  Hydrophobic surface: 348.574  Hydrophilic surface: 216.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.