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


ENAMINE-ZINC03338759

 MMsINC code: MMs01381621
Type: Neutral
Formula: C12H17NO2S
SMILES:   s1cccc1C(=O)CCC(=O)NCC(C)C
InChI:   InChI=1/C12H17NO2S/c1-9(2)8-13-12(15)6-5-10(14)11-4-3-7-16-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,13,15)

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)=18.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.339 g/mol  logS: -2.16362  SlogP: 2.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236297  Sterimol/B1: 2.49292  Sterimol/B2: 2.89462  Sterimol/B3: 3.51978
  Sterimol/B4: 4.40499  Sterimol/L: 17.0401 
 
 Surface and Volume Properties
  Accessible surface: 491.629  Positive charged surface: 295.187  Negative charged surface: 196.442  Volume: 236.125
  Hydrophobic surface: 373.46  Hydrophilic surface: 118.169
 
 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.