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


ALFAAESAR-ZINC00156651

 MMsINC code: MMs00020217
Type: Neutral
Formula: C15H25NO2S
SMILES:   S(=O)(=O)(N)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C15H25NO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H2,16,17,18)

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)=71.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.436 g/mol  logS: -5.49767  SlogP: 3.7042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241944  Sterimol/B1: 2.37687  Sterimol/B2: 2.82186  Sterimol/B3: 5.01312
  Sterimol/B4: 7.42614  Sterimol/L: 11.0591 
 
 Surface and Volume Properties
  Accessible surface: 510.421  Positive charged surface: 345.546  Negative charged surface: 164.875  Volume: 287.125
  Hydrophobic surface: 302.671  Hydrophilic surface: 207.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.