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


ASINEX-ZINC00227457

 MMsINC code: MMs00094598
Type: Neutral
Formula: C13H17NO3S
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C13H17NO3S/c1-7(2)11(15)14-12-10(13(16)17)8-5-3-4-6-9(8)18-12/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)

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)=43.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -3.02109  SlogP: 2.91954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457282  Sterimol/B1: 2.43412  Sterimol/B2: 3.99796  Sterimol/B3: 4.64981
  Sterimol/B4: 4.94521  Sterimol/L: 14.3812 
 
 Surface and Volume Properties
  Accessible surface: 484.05  Positive charged surface: 319.042  Negative charged surface: 165.008  Volume: 248.125
  Hydrophobic surface: 333.715  Hydrophilic surface: 150.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00094599
ASINEX-ZINC00227457