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


CHEMDIV-ZINC01004573

 MMsINC code: MMs00861439
Type: Neutral
Formula: C32H28N2O4S
SMILES:   S1(=O)(=O)N(CC(O)Cn2c3c(cc(cc3C)C)c(c2-c2ccccc2)-c2ccccc2)C(
=O)c2c1cccc2
InChI:   InChI=1/C32H28N2O4S/c1-21-17-22(2)30-27(18-21)29(23-11-5-3-6-12-23)31(24-13-7-4-8-14-24)33(30)19-25(35)20-34-32(36)26-15-9-10-16-28(26)39(34,37)38/h3-18,25,35H,19-20H2,1-2H3/t25-/m1/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)=127.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.652 g/mol  logS: -9.05813  SlogP: 6.06414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149754  Sterimol/B1: 2.28809  Sterimol/B2: 3.74744  Sterimol/B3: 6.01169
  Sterimol/B4: 12.1811  Sterimol/L: 18.8993 
 
 Surface and Volume Properties
  Accessible surface: 791.07  Positive charged surface: 423.434  Negative charged surface: 363.363  Volume: 501.75
  Hydrophobic surface: 689.9  Hydrophilic surface: 101.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.