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


ASINEX-ZINC00884722

 MMsINC code: MMs00207536
Type: Neutral
Formula: C25H25N3O2S2
SMILES:   s1cccc1CN(Cc1cc2cc(OC)ccc2nc1O)C(=S)NC(C)c1ccccc1
InChI:   InChI=1/C25H25N3O2S2/c1-17(18-7-4-3-5-8-18)26-25(31)28(16-22-9-6-12-32-22)15-20-13-19-14-21(30-2)10-11-23(19)27-24(20)29/h3-14,17H,15-16H2,1-2H3,(H,26,31)(H,27,29)/t17-/m0/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)=106.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.626 g/mol  logS: -6.97773  SlogP: 6.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102182  Sterimol/B1: 2.213  Sterimol/B2: 5.76088  Sterimol/B3: 6.29891
  Sterimol/B4: 8.62328  Sterimol/L: 17.0633 
 
 Surface and Volume Properties
  Accessible surface: 727.053  Positive charged surface: 420.473  Negative charged surface: 300.52  Volume: 437.25
  Hydrophobic surface: 582.495  Hydrophilic surface: 144.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.