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


ENAMINE-ZINC03336458

 MMsINC code: MMs01380126
Type: Tautomer
Formula: C17H25N3O3S
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NCC1(N2CCCCC2)CCCCC1
InChI:   InChI=1/C17H25N3O3S/c21-16(14-7-8-15(24-14)20(22)23)18-13-17(9-3-1-4-10-17)19-11-5-2-6-12-19/h7-8H,1-6,9-13H2,(H,18,21)

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)=66.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.471 g/mol  logS: -4.56235  SlogP: 3.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164294  Sterimol/B1: 2.63898  Sterimol/B2: 4.45643  Sterimol/B3: 5.19627
  Sterimol/B4: 7.33198  Sterimol/L: 14.8137 
 
 Surface and Volume Properties
  Accessible surface: 577.834  Positive charged surface: 340.57  Negative charged surface: 237.263  Volume: 326.625
  Hydrophobic surface: 460.079  Hydrophilic surface: 117.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs01380125
ENAMINE-ZINC03336458