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


ENAMINE-ZINC03329904

 MMsINC code: MMs01375990
Type: Neutral
Formula: C25H27N3O5S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2ccc(NS(=O)(=O)\C=C\c3ccccc3)
cc2)cc1
InChI:   InChI=1/C25H27N3O5S2/c1-3-28(4-2)35(32,33)24-16-14-22(15-17-24)26-25(29)21-10-12-23(13-11-21)27-34(30,31)19-18-20-8-6-5-7-9-20/h5-19,27H,3-4H2,1-2H3,(H,26,29)/b19-18+

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)=85.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.639 g/mol  logS: -5.8013  SlogP: 4.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384245  Sterimol/B1: 2.16984  Sterimol/B2: 4.65308  Sterimol/B3: 5.92486
  Sterimol/B4: 7.66287  Sterimol/L: 21.6249 
 
 Surface and Volume Properties
  Accessible surface: 808.117  Positive charged surface: 434.857  Negative charged surface: 373.26  Volume: 464.125
  Hydrophobic surface: 590.511  Hydrophilic surface: 217.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.