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


AURORAFEINCHEMIE-ZINC04935083

 MMsINC code: MMs00471783
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S(Cc1ccccc1)CC(N1Cc2c(cccc2)C1=O)C(=O)NC(CC)C
InChI:   InChI=1/C22H26N2O2S/c1-3-16(2)23-21(25)20(15-27-14-17-9-5-4-6-10-17)24-13-18-11-7-8-12-19(18)22(24)26/h4-12,16,20H,3,13-15H2,1-2H3,(H,23,25)/t16-,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)=86.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.33596  SlogP: 4.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112006  Sterimol/B1: 2.63812  Sterimol/B2: 2.96814  Sterimol/B3: 5.15316
  Sterimol/B4: 10.7696  Sterimol/L: 16.8218 
 
 Surface and Volume Properties
  Accessible surface: 695.334  Positive charged surface: 432.265  Negative charged surface: 263.069  Volume: 382.25
  Hydrophobic surface: 581.008  Hydrophilic surface: 114.326
 
 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.