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


CHEMBLOCK-ZINC00028967

 MMsINC code: MMs00485565
Type: Neutral
Formula: C17H18N2O3S
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C17H18N2O3S/c20-16(18-11-14-3-1-9-22-14)12-5-7-13(8-6-12)19-17(21)15-4-2-10-23-15/h2,4-8,10,14H,1,3,9,11H2,(H,18,20)(H,19,21)/t14-/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)=69.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -4.00269  SlogP: 2.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129663  Sterimol/B1: 2.73825  Sterimol/B2: 3.07153  Sterimol/B3: 3.81015
  Sterimol/B4: 4.48767  Sterimol/L: 20.2743 
 
 Surface and Volume Properties
  Accessible surface: 590.026  Positive charged surface: 349.196  Negative charged surface: 240.83  Volume: 307.125
  Hydrophobic surface: 495.276  Hydrophilic surface: 94.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.