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


ENAMINE-ZINC06652982

 MMsINC code: MMs01693355
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1ccccc1C(=O)NC1CCC(O)CC1
InChI:   InChI=1/C23H26N2O3S/c26-18-11-9-17(10-12-18)24-23(28)19-6-2-4-8-21(19)29-15-22(27)25-14-13-16-5-1-3-7-20(16)25/h1-8,17-18,26H,9-15H2,(H,24,28)/t17-,18+

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)=126.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.3801  SlogP: 3.40127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309846  Sterimol/B1: 3.56659  Sterimol/B2: 4.19055  Sterimol/B3: 4.28887
  Sterimol/B4: 6.54048  Sterimol/L: 19.4602 
 
 Surface and Volume Properties
  Accessible surface: 685.697  Positive charged surface: 432.844  Negative charged surface: 252.854  Volume: 391.5
  Hydrophobic surface: 557.802  Hydrophilic surface: 127.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.