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


NCID-ZINC01644835

 MMsINC code: MMs02285847
Type: Neutral
Formula: C15H21N3O6S
SMILES:   S(C)c1nc(NC(C(OCC)=O)C(OCC)=O)c(cn1)C(OCC)=O
InChI:   InChI=1/C15H21N3O6S/c1-5-22-12(19)9-8-16-15(25-4)18-11(9)17-10(13(20)23-6-2)14(21)24-7-3/h8,10H,5-7H2,1-4H3,(H,16,17,18)

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)=47.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.414 g/mol  logS: -4.1983  SlogP: 1.2819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109202  Sterimol/B1: 2.50309  Sterimol/B2: 3.58198  Sterimol/B3: 4.68328
  Sterimol/B4: 10.6005  Sterimol/L: 15.4477 
 
 Surface and Volume Properties
  Accessible surface: 666.252  Positive charged surface: 461.736  Negative charged surface: 204.516  Volume: 335.75
  Hydrophobic surface: 436.285  Hydrophilic surface: 229.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.