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


ENAMINE-ZINC06590482

 MMsINC code: MMs01681696
Type: Neutral
Formula: C23H22N2O2S
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C23H22N2O2S/c26-22(21-13-7-15-28-21)24-19(16-17-8-2-1-3-9-17)23(27)25-14-6-11-18-10-4-5-12-20(18)25/h1-5,7-10,12-13,15,19H,6,11,14,16H2,(H,24,26)/t19-/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)=114.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.44313  SlogP: 4.06854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496501  Sterimol/B1: 2.64632  Sterimol/B2: 3.38086  Sterimol/B3: 3.40079
  Sterimol/B4: 9.31649  Sterimol/L: 16.3771 
 
 Surface and Volume Properties
  Accessible surface: 626.947  Positive charged surface: 349.956  Negative charged surface: 276.991  Volume: 373
  Hydrophobic surface: 584.99  Hydrophilic surface: 41.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.