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


ENAMINE-ZINC03440452

 MMsINC code: MMs01443720
Type: Neutral
Formula: C15H17NO2S
SMILES:   s1c2c(nc1CC1(CCCC1)CC(O)=O)cccc2
InChI:   InChI=1/C15H17NO2S/c17-14(18)10-15(7-3-4-8-15)9-13-16-11-5-1-2-6-12(11)19-13/h1-2,5-6H,3-4,7-10H2,(H,17,18)

Download   format file 
Drug Similarity  |  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)=56.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -3.97521  SlogP: 3.87387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873001  Sterimol/B1: 2.77205  Sterimol/B2: 3.91531  Sterimol/B3: 4.73835
  Sterimol/B4: 5.11694  Sterimol/L: 14.0613 
 
 Surface and Volume Properties
  Accessible surface: 476.694  Positive charged surface: 295.72  Negative charged surface: 180.974  Volume: 258.5
  Hydrophobic surface: 391.481  Hydrophilic surface: 85.213
 
 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


MMs01443721
ENAMINE-ZINC03440452