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


PUBCHEM-ZINC04455336

 MMsINC code: MMs03121716
Type: Neutral
Formula: C15H23N3O4S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CCC(OCC)=O
InChI:   InChI=1/C15H23N3O4S/c1-4-11(3)18(13(20)6-7-14(21)22-5-2)10-12(19)17-15-16-8-9-23-15/h8-9,11H,4-7,10H2,1-3H3,(H,16,17,19)/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)=54.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -2.48033  SlogP: 2.052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0883251  Sterimol/B1: 2.26063  Sterimol/B2: 5.18293  Sterimol/B3: 6.08797
  Sterimol/B4: 6.12984  Sterimol/L: 18.7797 
 
 Surface and Volume Properties
  Accessible surface: 609.046  Positive charged surface: 416.953  Negative charged surface: 192.092  Volume: 322
  Hydrophobic surface: 423.116  Hydrophilic surface: 185.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.