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


ASINEX-ZINC00913714

 MMsINC code: MMs00217201
Type: Neutral
Formula: C25H23N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)Cc1cccnc1)c1ccc(cc1)C(=O
)C
InChI:   InChI=1/C25H23N3O4S/c1-17-5-6-21-13-22(25(30)27-24(21)12-17)16-28(15-19-4-3-11-26-14-19)33(31,32)23-9-7-20(8-10-23)18(2)29/h3-14H,15-16H2,1-2H3,(H,27,30)

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)=79.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.542 g/mol  logS: -5.22863  SlogP: 4.08562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916146  Sterimol/B1: 2.41198  Sterimol/B2: 3.06797  Sterimol/B3: 5.01112
  Sterimol/B4: 8.56881  Sterimol/L: 17.5669 
 
 Surface and Volume Properties
  Accessible surface: 658.679  Positive charged surface: 385.038  Negative charged surface: 273.64  Volume: 422.75
  Hydrophobic surface: 491.407  Hydrophilic surface: 167.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.