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


ASINEX-ZINC04999054

 MMsINC code: MMs00428052
Type: Neutral
Formula: C17H27N3O4S
SMILES:   S(=O)(=O)(N1CC(N(C(=O)N(C)C)C1C(C)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H27N3O4S/c1-12(2)16-19(11-13(3)20(16)17(21)18(4)5)25(22,23)15-9-7-14(24-6)8-10-15/h7-10,12-13,16H,11H2,1-6H3/t13-,16-/m0/s1

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)=182.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.486 g/mol  logS: -2.23816  SlogP: 2.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222583  Sterimol/B1: 1.969  Sterimol/B2: 3.22624  Sterimol/B3: 6.80158
  Sterimol/B4: 7.38864  Sterimol/L: 15.4038 
 
 Surface and Volume Properties
  Accessible surface: 574.866  Positive charged surface: 415.036  Negative charged surface: 159.831  Volume: 341.5
  Hydrophobic surface: 459.052  Hydrophilic surface: 115.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.