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


OAKWOOD-ZINC02528746

 MMsINC code: MMs02544572
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c(-c2ccc(cc2)C)c(C)c(N)c1C(OC)=O
InChI:   InChI=1/C14H15NO2S/c1-8-4-6-10(7-5-8)12-9(2)11(15)13(18-12)14(16)17-3/h4-7H,15H2,1-3H3

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)=53.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -4.32373  SlogP: 3.40074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340138  Sterimol/B1: 2.8092  Sterimol/B2: 2.92538  Sterimol/B3: 3.62906
  Sterimol/B4: 5.48869  Sterimol/L: 15.3493 
 
 Surface and Volume Properties
  Accessible surface: 487.489  Positive charged surface: 302.424  Negative charged surface: 185.065  Volume: 251
  Hydrophobic surface: 408.855  Hydrophilic surface: 78.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.