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


ASINEX-ZINC04938227

 MMsINC code: MMs00406216
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NC12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C23H26N2O3S/c1-14(22(26)24-23-11-15-8-16(12-23)10-17(9-15)13-23)25-19-6-2-4-18-5-3-7-20(21(18)19)29(25,27)28/h2-7,14-17H,8-13H2,1H3,(H,24,26)/t14-,15-,16+,17-,23-/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)=112.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.68094  SlogP: 3.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130379  Sterimol/B1: 1.969  Sterimol/B2: 2.78917  Sterimol/B3: 6.41493
  Sterimol/B4: 6.91075  Sterimol/L: 16.2842 
 
 Surface and Volume Properties
  Accessible surface: 609.215  Positive charged surface: 379.616  Negative charged surface: 218.772  Volume: 375
  Hydrophobic surface: 507.937  Hydrophilic surface: 101.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.