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


IBS-ZINC05500903

 MMsINC code: MMs01954165
Type: Neutral
Formula: C22H27NO3S
SMILES:   s1cccc1C(=O)N1CCC2(O)C(CCCC2)C1c1ccccc1OCC
InChI:   InChI=1/C22H27NO3S/c1-2-26-18-10-4-3-8-16(18)20-17-9-5-6-12-22(17,25)13-14-23(20)21(24)19-11-7-15-27-19/h3-4,7-8,10-11,15,17,20,25H,2,5-6,9,12-14H2,1H3/t17-,20+,22-/m0/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)=184.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.528 g/mol  logS: -4.87095  SlogP: 4.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387525  Sterimol/B1: 2.2065  Sterimol/B2: 5.48686  Sterimol/B3: 6.86015
  Sterimol/B4: 7.71734  Sterimol/L: 13.1359 
 
 Surface and Volume Properties
  Accessible surface: 616.735  Positive charged surface: 403.533  Negative charged surface: 213.201  Volume: 368.125
  Hydrophobic surface: 544.977  Hydrophilic surface: 71.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.