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


IBS-ZINC01322369

 MMsINC code: MMs01767277
Type: Neutral
Formula: C22H29NO2S
SMILES:   s1cccc1C(=O)NCCC(Cc1ccccc1)C1CC(OCC1)(C)C
InChI:   InChI=1/C22H29NO2S/c1-22(2)16-19(11-13-25-22)18(15-17-7-4-3-5-8-17)10-12-23-21(24)20-9-6-14-26-20/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,23,24)/t18-,19+/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)=109.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.545 g/mol  logS: -5.18437  SlogP: 4.93207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986187  Sterimol/B1: 3.04278  Sterimol/B2: 3.28482  Sterimol/B3: 5.48877
  Sterimol/B4: 6.96456  Sterimol/L: 18.1387 
 
 Surface and Volume Properties
  Accessible surface: 631.341  Positive charged surface: 383.531  Negative charged surface: 247.81  Volume: 375.5
  Hydrophobic surface: 543.423  Hydrophilic surface: 87.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.