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


OAKWOOD-ZINC04244780

 MMsINC code: MMs02549491
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1cccc1C(Nc1cc(cc(c1)C)C)C(O)=O
InChI:   InChI=1/C14H15NO2S/c1-9-6-10(2)8-11(7-9)15-13(14(16)17)12-4-3-5-18-12/h3-8,13,15H,1-2H3,(H,16,17)/t13-/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)=73.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.69959  SlogP: 3.69824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939054  Sterimol/B1: 2.00621  Sterimol/B2: 2.56846  Sterimol/B3: 4.92227
  Sterimol/B4: 7.06365  Sterimol/L: 13.8668 
 
 Surface and Volume Properties
  Accessible surface: 495.424  Positive charged surface: 263.862  Negative charged surface: 231.562  Volume: 251.25
  Hydrophobic surface: 406.785  Hydrophilic surface: 88.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02549492
OAKWOOD-ZINC04244780