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


PUBCHEM-ZINC04565635

 MMsINC code: MMs03134884
Type: Neutral
Formula: C15H20N4O7S
SMILES:   S(OC1C(NC(=O)c2ccccc2)C(OC(CN=[N+]=[N-])C1O)OC)(=O)(=O)C
InChI:   InChI=1/C15H20N4O7S/c1-24-15-11(18-14(21)9-6-4-3-5-7-9)13(26-27(2,22)23)12(20)10(25-15)8-17-19-16/h3-7,10-13,15,20H,8H2,1-2H3,(H,18,21)/t10-,11+,12+,13-,15+/m0/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)=107.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.412 g/mol  logS: -2.17517  SlogP: 0.1723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218542  Sterimol/B1: 2.37886  Sterimol/B2: 6.28126  Sterimol/B3: 6.60404
  Sterimol/B4: 7.44472  Sterimol/L: 14.0701 
 
 Surface and Volume Properties
  Accessible surface: 610.164  Positive charged surface: 343.296  Negative charged surface: 266.868  Volume: 335.875
  Hydrophobic surface: 408.343  Hydrophilic surface: 201.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.