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


CHEMDIV-ZINC06942950

 MMsINC code: MMs01066838
Type: Neutral
Formula: C17H31N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCCCC1)N1CCCC1
InChI:   InChI=1/C17H31N3O3S/c21-17(18-16-9-3-1-2-4-10-16)15-8-7-13-20(14-15)24(22,23)19-11-5-6-12-19/h15-16H,1-14H2,(H,18,21)/t15-/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)=2.56377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.519 g/mol  logS: -2.26762  SlogP: 1.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834318  Sterimol/B1: 3.7808  Sterimol/B2: 4.60278  Sterimol/B3: 4.92953
  Sterimol/B4: 5.07631  Sterimol/L: 16.1968 
 
 Surface and Volume Properties
  Accessible surface: 600.443  Positive charged surface: 451.345  Negative charged surface: 149.097  Volume: 343.625
  Hydrophobic surface: 509.332  Hydrophilic surface: 91.111
 
 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.