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


PUBCHEM-ZINC05074378

 MMsINC code: MMs03197639
Type: Neutral
Formula: C20H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1CCC)C(=O)NCCCCCC
InChI:   InChI=1/C20H30N2O2S/c1-3-5-6-10-14-21-19(23)17-15-25-18(11-4-2)22(17)20(24)16-12-8-7-9-13-16/h7-9,12-13,17-18H,3-6,10-11,14-15H2,1-2H3,(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)=195.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -5.73788  SlogP: 4.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294679  Sterimol/B1: 3.0123  Sterimol/B2: 4.30503  Sterimol/B3: 4.89209
  Sterimol/B4: 6.39468  Sterimol/L: 20.2092 
 
 Surface and Volume Properties
  Accessible surface: 666.849  Positive charged surface: 466.367  Negative charged surface: 200.482  Volume: 368.375
  Hydrophobic surface: 537.904  Hydrophilic surface: 128.945
 
 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.