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


PUBCHEM-ZINC02991951

 MMsINC code: MMs02976332
Type: Neutral
Formula: C20H25N3O5S2
SMILES:   S(=O)(=O)(N(CC(=O)NCCSC(C)(C)C)c1cc([N+](=O)[O-])ccc1)c1cccc
c1
InChI:   InChI=1/C20H25N3O5S2/c1-20(2,3)29-13-12-21-19(24)15-22(16-8-7-9-17(14-16)23(25)26)30(27,28)18-10-5-4-6-11-18/h4-11,14H,12-13,15H2,1-3H3,(H,21,24)

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)=104.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.568 g/mol  logS: -6.05861  SlogP: 3.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910062  Sterimol/B1: 3.97257  Sterimol/B2: 5.05057  Sterimol/B3: 5.12721
  Sterimol/B4: 8.81091  Sterimol/L: 16.9245 
 
 Surface and Volume Properties
  Accessible surface: 704.485  Positive charged surface: 377.537  Negative charged surface: 326.948  Volume: 405.875
  Hydrophobic surface: 458.169  Hydrophilic surface: 246.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.