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


PUBCHEM-ZINC01846215

 MMsINC code: MMs02824066
Type: Neutral
Formula: C21H27NOS
SMILES:   S1CCc2cc(ccc12)C(O)C(NCCCCc1ccccc1)C
InChI:   InChI=1/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16-,21+/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)=80.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.519 g/mol  logS: -5.00168  SlogP: 4.46464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719827  Sterimol/B1: 2.12398  Sterimol/B2: 2.41566  Sterimol/B3: 5.3484
  Sterimol/B4: 9.63237  Sterimol/L: 17.5196 
 
 Surface and Volume Properties
  Accessible surface: 651.113  Positive charged surface: 419.809  Negative charged surface: 231.303  Volume: 353.375
  Hydrophobic surface: 546.337  Hydrophilic surface: 104.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02824067
PUBCHEM-ZINC01846215