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


ENAMINE-ZINC06114851

 MMsINC code: MMs01658395
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C21H24N2O4S/c1-14-6-2-3-9-17(14)23-19(24)13-27-21(26)15-7-4-8-16(12-15)22-20(25)18-10-5-11-28-18/h4-5,7-8,10-12,14,17H,2-3,6,9,13H2,1H3,(H,22,25)(H,23,24)/t14-,17-/m0/s1

Download   format file 
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)=73.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.38875  SlogP: 3.8521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306644  Sterimol/B1: 2.13808  Sterimol/B2: 2.84292  Sterimol/B3: 5.84127
  Sterimol/B4: 7.23532  Sterimol/L: 22.7506 
 
 Surface and Volume Properties
  Accessible surface: 695.359  Positive charged surface: 412.551  Negative charged surface: 282.808  Volume: 376.375
  Hydrophobic surface: 557.872  Hydrophilic surface: 137.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.