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


AURORAFEINCHEMIE-ZINC04114551

 MMsINC code: MMs00468750
Type: Neutral
Formula: C14H17NO2S
SMILES:   S(CCCC)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C14H17NO2S/c1-3-4-9-18-13-12(16)10-7-5-6-8-11(10)15(2)14(13)17/h5-8,16H,3-4,9H2,1-2H3

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)=57.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -3.88491  SlogP: 3.4229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038936  Sterimol/B1: 2.74893  Sterimol/B2: 3.98054  Sterimol/B3: 4.5342
  Sterimol/B4: 4.77349  Sterimol/L: 15.8408 
 
 Surface and Volume Properties
  Accessible surface: 498.696  Positive charged surface: 338.421  Negative charged surface: 160.275  Volume: 255.125
  Hydrophobic surface: 390.561  Hydrophilic surface: 108.135
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.