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


ASINEX-ZINC02821784

 MMsINC code: MMs00278641
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1c2c(CCCC2)c(C(=O)NCc2cccnc2)c1NC(=O)COc1ccccc1
InChI:   InChI=1/C23H23N3O3S/c27-20(15-29-17-8-2-1-3-9-17)26-23-21(18-10-4-5-11-19(18)30-23)22(28)25-14-16-7-6-12-24-13-16/h1-3,6-9,12-13H,4-5,10-11,14-15H2,(H,25,28)(H,26,27)

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)=94.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.1414  SlogP: 4.23574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053819  Sterimol/B1: 3.76688  Sterimol/B2: 4.21477  Sterimol/B3: 6.74746
  Sterimol/B4: 7.70668  Sterimol/L: 18.0839 
 
 Surface and Volume Properties
  Accessible surface: 723.243  Positive charged surface: 471.665  Negative charged surface: 251.578  Volume: 396.125
  Hydrophobic surface: 620.382  Hydrophilic surface: 102.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.