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


PUBCHEM-ZINC02049818

 MMsINC code: MMs02866227
Type: Neutral
Formula: C23H27NO2S
SMILES:   S1Cc2c(cccc2)\C(\c2c1cccc2)=C/CCN(CCCOC(=O)C)C
InChI:   InChI=1/C23H27NO2S/c1-18(25)26-16-8-15-24(2)14-7-12-21-20-10-4-3-9-19(20)17-27-23-13-6-5-11-22(21)23/h3-6,9-13H,7-8,14-17H2,1-2H3/b21-12+

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)=113.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -5.18266  SlogP: 5.08279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109597  Sterimol/B1: 3.67976  Sterimol/B2: 4.90419  Sterimol/B3: 5.39953
  Sterimol/B4: 6.07793  Sterimol/L: 19.5807 
 
 Surface and Volume Properties
  Accessible surface: 691.966  Positive charged surface: 461.192  Negative charged surface: 230.775  Volume: 386.125
  Hydrophobic surface: 597.828  Hydrophilic surface: 94.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02866228
PUBCHEM-ZINC02049818