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


PUBCHEM-ZINC00746280

 MMsINC code: MMs02736587
Type: Neutral
Formula: C20H28N2O2S
SMILES:   S1CC(N(C(=O)c2cc(ccc2)C)C1CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H28N2O2S/c1-3-18-22(20(24)15-9-7-8-14(2)12-15)17(13-25-18)19(23)21-16-10-5-4-6-11-16/h7-9,12,16-18H,3-6,10-11,13H2,1-2H3,(H,21,23)/t17-,18+/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)=116.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -5.09308  SlogP: 3.73762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127466  Sterimol/B1: 2.46539  Sterimol/B2: 2.85238  Sterimol/B3: 6.39389
  Sterimol/B4: 7.83643  Sterimol/L: 16.0543 
 
 Surface and Volume Properties
  Accessible surface: 615.952  Positive charged surface: 414.335  Negative charged surface: 201.616  Volume: 359.25
  Hydrophobic surface: 510.069  Hydrophilic surface: 105.883
 
 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.