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


PUBCHEM-ZINC03702974

 MMsINC code: MMs03049742
Type: Neutral
Formula: C22H23NOS
SMILES:   s1c(ccc1CC)C1NCCc2c1ccc(OCc1ccccc1)c2
InChI:   InChI=1/C22H23NOS/c1-2-19-9-11-21(25-19)22-20-10-8-18(14-17(20)12-13-23-22)24-15-16-6-4-3-5-7-16/h3-11,14,22-23H,2,12-13,15H2,1H3/t22-/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)=81.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -5.21726  SlogP: 5.48644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657314  Sterimol/B1: 2.74351  Sterimol/B2: 2.82373  Sterimol/B3: 4.95685
  Sterimol/B4: 8.5172  Sterimol/L: 18.9505 
 
 Surface and Volume Properties
  Accessible surface: 637.669  Positive charged surface: 407.57  Negative charged surface: 230.099  Volume: 353.875
  Hydrophobic surface: 589.329  Hydrophilic surface: 48.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03049743
PUBCHEM-ZINC03702974