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


PUBCHEM-ZINC00273271

 MMsINC code: MMs02648801
Type: Neutral
Formula: C16H16N2OS
SMILES:   s1c2c(nc1C(O)c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C16H16N2OS/c1-18(2)12-9-7-11(8-10-12)15(19)16-17-13-5-3-4-6-14(13)20-16/h3-10,15,19H,1-2H3/t15-/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)=87.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -3.36814  SlogP: 3.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130954  Sterimol/B1: 2.08733  Sterimol/B2: 3.85097  Sterimol/B3: 4.40809
  Sterimol/B4: 6.59007  Sterimol/L: 15.1941 
 
 Surface and Volume Properties
  Accessible surface: 514.783  Positive charged surface: 330.06  Negative charged surface: 184.723  Volume: 276.5
  Hydrophobic surface: 456.394  Hydrophilic surface: 58.389
 
 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.