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


ASINEX-ZINC00417816

 MMsINC code: MMs00132132
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(CC(=O)N1CC(CCC1)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C17H21N3O2S/c1-12-5-7-14(8-6-12)16-18-19-17(22-16)23-11-15(21)20-9-3-4-13(2)10-20/h5-8,13H,3-4,9-11H2,1-2H3/t13-/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)=53.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -6.47147  SlogP: 3.39562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135927  Sterimol/B1: 2.80508  Sterimol/B2: 3.32913  Sterimol/B3: 4.1623
  Sterimol/B4: 4.22441  Sterimol/L: 20.6874 
 
 Surface and Volume Properties
  Accessible surface: 606.08  Positive charged surface: 373.365  Negative charged surface: 232.714  Volume: 318.5
  Hydrophobic surface: 448.548  Hydrophilic surface: 157.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.