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


IBS-ZINC02255488

 MMsINC code: MMs01816252
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1c2c(nc(nc2OCc2ccccc2)CC)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C23H23N3O2S/c1-4-18-25-19-16-10-15-13-28-23(2,3)11-17(15)24-22(16)29-20(19)21(26-18)27-12-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3

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)=83.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -6.54102  SlogP: 5.76494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420301  Sterimol/B1: 2.54336  Sterimol/B2: 2.99735  Sterimol/B3: 4.43125
  Sterimol/B4: 10.1404  Sterimol/L: 19.4115 
 
 Surface and Volume Properties
  Accessible surface: 696.638  Positive charged surface: 442.138  Negative charged surface: 249.316  Volume: 385.375
  Hydrophobic surface: 558.679  Hydrophilic surface: 137.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.