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


CHEMDIV-ZINC06806487

 MMsINC code: MMs01033823
Type: Neutral
Formula: C15H22N2O4S
SMILES:   s1c(CNC2CCN(CC2)C(OCC)=O)c(cc1C(O)=O)C
InChI:   InChI=1/C15H22N2O4S/c1-3-21-15(20)17-6-4-11(5-7-17)16-9-13-10(2)8-12(22-13)14(18)19/h8,11,16H,3-7,9H2,1-2H3,(H,18,19)

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)=8.36505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.23783  SlogP: 2.73162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415439  Sterimol/B1: 3.32834  Sterimol/B2: 3.42436  Sterimol/B3: 3.42966
  Sterimol/B4: 6.25254  Sterimol/L: 18.6941 
 
 Surface and Volume Properties
  Accessible surface: 593.623  Positive charged surface: 398.321  Negative charged surface: 195.302  Volume: 304
  Hydrophobic surface: 417.167  Hydrophilic surface: 176.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.