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


ASINEX-ZINC00280984

 MMsINC code: MMs00107189
Type: Neutral
Formula: C16H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CC)C(C)(C)C
InChI:   InChI=1/C16H24N2O2S/c1-5-12(19)18-15-13(14(17)20)10-7-6-9(16(2,3)4)8-11(10)21-15/h9H,5-8H2,1-4H3,(H2,17,20)(H,18,19)/t9-/m1/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)=71.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -5.16292  SlogP: 3.34644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542149  Sterimol/B1: 2.08352  Sterimol/B2: 3.50666  Sterimol/B3: 3.5307
  Sterimol/B4: 7.70751  Sterimol/L: 16.5971 
 
 Surface and Volume Properties
  Accessible surface: 547.155  Positive charged surface: 370.846  Negative charged surface: 176.31  Volume: 302.625
  Hydrophobic surface: 346.468  Hydrophilic surface: 200.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.