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


NCID-ZINC05499963

 MMsINC code: MMs02468502
Type: Neutral
Formula: C13H16N2O2S
SMILES:   S1c2cc(OC)cc3NCCN(c23)C(=O)C1CC
InChI:   InChI=1/C13H16N2O2S/c1-3-10-13(16)15-5-4-14-9-6-8(17-2)7-11(18-10)12(9)15/h6-7,10,14H,3-5H2,1-2H3/t10-/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)=85.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -3.17588  SlogP: 2.338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11354  Sterimol/B1: 1.97902  Sterimol/B2: 2.51775  Sterimol/B3: 4.39399
  Sterimol/B4: 9.09139  Sterimol/L: 12.3504 
 
 Surface and Volume Properties
  Accessible surface: 456.49  Positive charged surface: 335.578  Negative charged surface: 120.912  Volume: 244.5
  Hydrophobic surface: 324.12  Hydrophilic surface: 132.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.