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


ASINEX-ZINC00076389

 MMsINC code: MMs00070184
Type: Neutral
Formula: C14H21N3OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H21N3OS/c1-10-8-11(2)16-14(15-10)19-9-13(18)17-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,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)=19.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -4.18137  SlogP: 2.63444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326933  Sterimol/B1: 2.01532  Sterimol/B2: 2.86384  Sterimol/B3: 3.69637
  Sterimol/B4: 6.73412  Sterimol/L: 17.6791 
 
 Surface and Volume Properties
  Accessible surface: 555.955  Positive charged surface: 387.5  Negative charged surface: 168.455  Volume: 278.75
  Hydrophobic surface: 454.757  Hydrophilic surface: 101.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.