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


NCID-ZINC04823121

 MMsINC code: MMs02409856
Type: Neutral
Formula: C22H28N2O4S3
SMILES:   S(=O)(=O)(c1ccc(NC(=S)OCCCC)cc1)c1ccc(NC(=S)OCCCC)cc1
InChI:   InChI=1/C22H28N2O4S3/c1-3-5-15-27-21(29)23-17-7-11-19(12-8-17)31(25,26)20-13-9-18(10-14-20)24-22(30)28-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,29)(H,24,30)

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)=149.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.674 g/mol  logS: -8.46557  SlogP: 5.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242407  Sterimol/B1: 2.51069  Sterimol/B2: 4.17255  Sterimol/B3: 4.29082
  Sterimol/B4: 7.67329  Sterimol/L: 28.21 
 
 Surface and Volume Properties
  Accessible surface: 824.158  Positive charged surface: 495.212  Negative charged surface: 328.946  Volume: 445.125
  Hydrophobic surface: 548.022  Hydrophilic surface: 276.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.