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


ASINEX-ZINC01327625

 MMsINC code: MMs00235870
Type: Neutral
Formula: C23H27N3O4S3
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC1)cccc
2
InChI:   InChI=1/C23H27N3O4S3/c27-32(28,25-14-4-1-5-15-25)19-8-10-20(11-9-19)33(29,30)26-16-12-18(13-17-26)23-24-21-6-2-3-7-22(21)31-23/h2-3,6-11,18H,1,4-5,12-17H2

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)=44.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.684 g/mol  logS: -4.73939  SlogP: 4.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637015  Sterimol/B1: 3.4216  Sterimol/B2: 3.62342  Sterimol/B3: 3.6268
  Sterimol/B4: 9.57067  Sterimol/L: 20.4196 
 
 Surface and Volume Properties
  Accessible surface: 746.905  Positive charged surface: 442.696  Negative charged surface: 304.209  Volume: 441.375
  Hydrophobic surface: 613.293  Hydrophilic surface: 133.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.