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


PUBCHEM-ZINC02831367

 MMsINC code: MMs02933290
Type: Neutral
Formula: C17H21N5O6S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(nc(OCCCC)n1)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C17H21N5O6S/c1-4-5-10-28-17-19-11(2)18-15(21-17)20-16(24)22-29(25,26)13-9-7-6-8-12(13)14(23)27-3/h6-9H,4-5,10H2,1-3H3,(H2,18,19,20,21,22,24)

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)=-45.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.45 g/mol  logS: -5.21254  SlogP: 1.65592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108285  Sterimol/B1: 2.50897  Sterimol/B2: 3.83143  Sterimol/B3: 4.99515
  Sterimol/B4: 11.1392  Sterimol/L: 16.1519 
 
 Surface and Volume Properties
  Accessible surface: 675.465  Positive charged surface: 458.998  Negative charged surface: 216.467  Volume: 367.5
  Hydrophobic surface: 455.849  Hydrophilic surface: 219.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.