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


ALFAAESAR-ZINC04290248

 MMsINC code: MMs00024720
Type: Neutral
Formula: C15H23N3O2S
SMILES:   S(=O)(=O)(N=[N+]=[N-])c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C15H23N3O2S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)21(19,20)18-17-16/h7-11H,1-6H3

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)=85.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -5.68979  SlogP: 5.0558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222702  Sterimol/B1: 2.36868  Sterimol/B2: 4.20272  Sterimol/B3: 5.14159
  Sterimol/B4: 6.85649  Sterimol/L: 13.0335 
 
 Surface and Volume Properties
  Accessible surface: 540.541  Positive charged surface: 310.021  Negative charged surface: 230.52  Volume: 297.125
  Hydrophobic surface: 306.245  Hydrophilic surface: 234.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.