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


PUBCHEM-ZINC00745723

 MMsINC code: MMs02736337
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2)C1C(C)(C)C)C(=O)NCc1occc1
InChI:   InChI=1/C21H26N2O4S/c1-21(2,3)20-23(19(25)14-7-9-15(26-4)10-8-14)17(13-28-20)18(24)22-12-16-6-5-11-27-16/h5-11,17,20H,12-13H2,1-4H3,(H,22,24)/t17-,20-/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)=154.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -5.12141  SlogP: 3.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108064  Sterimol/B1: 3.12997  Sterimol/B2: 4.42232  Sterimol/B3: 5.32475
  Sterimol/B4: 5.99904  Sterimol/L: 18.9449 
 
 Surface and Volume Properties
  Accessible surface: 647.683  Positive charged surface: 409.967  Negative charged surface: 237.716  Volume: 377.5
  Hydrophobic surface: 503.791  Hydrophilic surface: 143.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.