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


ASINEX-ZINC04838584

 MMsINC code: MMs00376742
Type: Neutral
Formula: C24H22N2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc1O)cccc2
InChI:   InChI=1/C24H22N2O2S/c1-24(2,3)16-10-8-15(9-11-16)22(28)25-17-12-13-18(20(27)14-17)23-26-19-6-4-5-7-21(19)29-23/h4-14,27H,1-3H3,(H,25,28)

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)=126.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -8.38327  SlogP: 6.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154437  Sterimol/B1: 2.47967  Sterimol/B2: 2.94445  Sterimol/B3: 4.31998
  Sterimol/B4: 5.05059  Sterimol/L: 22.57 
 
 Surface and Volume Properties
  Accessible surface: 681.788  Positive charged surface: 391.941  Negative charged surface: 289.847  Volume: 387.875
  Hydrophobic surface: 534.133  Hydrophilic surface: 147.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.