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


PUBCHEM-ZINC02988951

 MMsINC code: MMs02975685
Type: Neutral
Formula: C23H26N2O5S2
SMILES:   S(=O)(=O)(N(CC(=O)NCCSCc1occc1)c1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H26N2O5S2/c1-18-5-7-19(8-6-18)25(32(27,28)22-11-9-20(29-2)10-12-22)16-23(26)24-13-15-31-17-21-4-3-14-30-21/h3-12,14H,13,15-17H2,1-2H3,(H,24,26)

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)=99.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.602 g/mol  logS: -6.33052  SlogP: 4.10792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386243  Sterimol/B1: 2.06214  Sterimol/B2: 3.16248  Sterimol/B3: 4.9125
  Sterimol/B4: 11.6765  Sterimol/L: 22.8271 
 
 Surface and Volume Properties
  Accessible surface: 798.643  Positive charged surface: 485.452  Negative charged surface: 313.191  Volume: 437.5
  Hydrophobic surface: 651.951  Hydrophilic surface: 146.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.