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


CHEMBRIDGE-ZINC02156735

MMsINC code: MMs00703213

Type: Neutral
Formula: C22H25NO3S
SMILES:   s1cccc1CN(C(=O)CC)CCC(c1ccccc1OC)c1occc1
InChI:   InChI=1/C22H25NO3S/c1-3-22(24)23(16-17-8-7-15-27-17)13-12-19(21-11-6-14-26-21)18-9-4-5-10-20(18)25-2/h4-11,14-15,19H,3,12-13,16H2,1-2H3/t19-/m1/s1

Download   format file 
Drug Similarity  |  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)=74.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.91637  SlogP: 5.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206205  Sterimol/B1: 2.33123  Sterimol/B2: 2.88519  Sterimol/B3: 7.3194
  Sterimol/B4: 8.72719  Sterimol/L: 15.5654 
 
 Surface and Volume Properties
  Accessible surface: 668.563  Positive charged surface: 411.816  Negative charged surface: 256.747  Volume: 378.375
  Hydrophobic surface: 615.085  Hydrophilic surface: 53.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.