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


IFLAB-ZINC04280323

 MMsINC code: MMs02036178
Type: Neutral
Formula: C16H23N3O4S
SMILES:   s1c2c(CCN(C2)C(OCC)=O)c(C(=O)N)c1NC(=O)CCCC
InChI:   InChI=1/C16H23N3O4S/c1-3-5-6-12(20)18-15-13(14(17)21)10-7-8-19(9-11(10)24-15)16(22)23-4-2/h3-9H2,1-2H3,(H2,17,21)(H,18,20)

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)=31.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.443 g/mol  logS: -3.82463  SlogP: 2.75667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043658  Sterimol/B1: 3.21898  Sterimol/B2: 3.65413  Sterimol/B3: 3.77064
  Sterimol/B4: 8.12309  Sterimol/L: 18.6207 
 
 Surface and Volume Properties
  Accessible surface: 634.477  Positive charged surface: 455.57  Negative charged surface: 178.907  Volume: 329.5
  Hydrophobic surface: 416.237  Hydrophilic surface: 218.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.