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


PUBCHEM-ZINC02606696

 MMsINC code: MMs02905997
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1cc(c2c1N=CN(C(C(OCCCC)=O)C)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H22N2O3S/c1-3-4-11-28-23(27)15(2)25-14-24-21-20(22(25)26)19(13-29-21)18-10-9-16-7-5-6-8-17(16)12-18/h5-10,12-15H,3-4,11H2,1-2H3/t15-/m1/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)=72.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -8.03059  SlogP: 5.4157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495499  Sterimol/B1: 3.4185  Sterimol/B2: 3.46801  Sterimol/B3: 4.72783
  Sterimol/B4: 8.66927  Sterimol/L: 20.4209 
 
 Surface and Volume Properties
  Accessible surface: 694.29  Positive charged surface: 399.868  Negative charged surface: 282.541  Volume: 385.625
  Hydrophobic surface: 578.351  Hydrophilic surface: 115.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.