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


CHEMDIV-ZINC03048245

 MMsINC code: MMs00908077
Type: Neutral
Formula: C17H31N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)N1CCOCC1
InChI:   InChI=1/C17H31N3O4S/c1-14-4-2-3-5-16(14)18-17(21)15-6-8-19(9-7-15)25(22,23)20-10-12-24-13-11-20/h14-16H,2-13H2,1H3,(H,18,21)/t14-,16-/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)=11.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.518 g/mol  logS: -1.69327  SlogP: 0.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082361  Sterimol/B1: 3.04605  Sterimol/B2: 3.6405  Sterimol/B3: 3.90552
  Sterimol/B4: 6.79391  Sterimol/L: 16.5594 
 
 Surface and Volume Properties
  Accessible surface: 608.704  Positive charged surface: 474.457  Negative charged surface: 134.248  Volume: 351.375
  Hydrophobic surface: 494.19  Hydrophilic surface: 114.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.