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


ASINEX-ZINC00871092

 MMsINC code: MMs00201824
Type: Neutral
Formula: C24H21N3O2S
SMILES:   S(CC(=O)N\N=C\c1c2c(ccc1O)cccc2)c1cc(nc2c1cccc2C)C
InChI:   InChI=1/C24H21N3O2S/c1-15-6-5-9-19-22(12-16(2)26-24(15)19)30-14-23(29)27-25-13-20-18-8-4-3-7-17(18)10-11-21(20)28/h3-13,28H,14H2,1-2H3,(H,27,29)/b25-13+

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)=143.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.16432  SlogP: 4.95284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00296217  Sterimol/B1: 2.36785  Sterimol/B2: 2.50941  Sterimol/B3: 4.96795
  Sterimol/B4: 5.66328  Sterimol/L: 22.1841 
 
 Surface and Volume Properties
  Accessible surface: 713.902  Positive charged surface: 415.497  Negative charged surface: 283.001  Volume: 396.125
  Hydrophobic surface: 563.765  Hydrophilic surface: 150.137
 
 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.