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


PHARMEK-ZINC01864914

 MMsINC code: MMs02623400
Type: Neutral
Formula: C32H28N4O4S2
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCc2ccccc2)c1NS(=O)(=O)c1ccc(cc1)C)c
ccc3)c1ccc(cc1)C
InChI:   InChI=1/C32H28N4O4S2/c1-22-12-16-25(17-13-22)41(37,38)30-29-31(34-28-11-7-6-10-27(28)33-29)36(21-20-24-8-4-3-5-9-24)32(30)35-42(39,40)26-18-14-23(2)15-19-26/h3-19,35H,20-21H2,1-2H3

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)=149.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.732 g/mol  logS: -9.26127  SlogP: 6.34401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.451559  Sterimol/B1: 2.4916  Sterimol/B2: 7.45632  Sterimol/B3: 7.62799
  Sterimol/B4: 10.0304  Sterimol/L: 18.2214 
 
 Surface and Volume Properties
  Accessible surface: 857.612  Positive charged surface: 467.41  Negative charged surface: 390.202  Volume: 537.25
  Hydrophobic surface: 754.721  Hydrophilic surface: 102.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.