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


CHEMDIV-ZINC02653255

 MMsINC code: MMs00883766
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCCOC
InChI:   InChI=1/C18H18N2O2S/c1-22-10-5-9-19-18(21)14-12-16(17-8-4-11-23-17)20-15-7-3-2-6-13(14)15/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,19,21)

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)=66.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -4.48169  SlogP: 3.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092318  Sterimol/B1: 2.39859  Sterimol/B2: 2.56206  Sterimol/B3: 6.63541
  Sterimol/B4: 7.34179  Sterimol/L: 16.5082 
 
 Surface and Volume Properties
  Accessible surface: 591.561  Positive charged surface: 365.925  Negative charged surface: 221.087  Volume: 314.5
  Hydrophobic surface: 528.663  Hydrophilic surface: 62.898
 
 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.