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


PUBCHEM-ZINC06409700

 MMsINC code: MMs03713349
Type: Neutral
Formula: C16H21N3O4S
SMILES:   s1cccc1C(=O)NCC(=O)N1CCC(N2C(COC2=O)C)CC1
InChI:   InChI=1/C16H21N3O4S/c1-11-10-23-16(22)19(11)12-4-6-18(7-5-12)14(20)9-17-15(21)13-3-2-8-24-13/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,17,21)/t11-/m1/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)=38.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -2.57609  SlogP: 1.3096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512578  Sterimol/B1: 2.45478  Sterimol/B2: 2.83272  Sterimol/B3: 5.02167
  Sterimol/B4: 5.54495  Sterimol/L: 18.9046 
 
 Surface and Volume Properties
  Accessible surface: 589.401  Positive charged surface: 363.829  Negative charged surface: 225.572  Volume: 318
  Hydrophobic surface: 433.904  Hydrophilic surface: 155.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.