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


ASINEX-ZINC00138363

 MMsINC code: MMs00081294
Type: Neutral
Formula: C14H13NO2S
SMILES:   S1CC(NC1c1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C14H13NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13,15H,8H2,(H,16,17)/t12-,13+/m0/s1

Download   format file 
Drug Similarity  |  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)=67.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -4.02055  SlogP: 2.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050804  Sterimol/B1: 3.14068  Sterimol/B2: 3.46667  Sterimol/B3: 4.01538
  Sterimol/B4: 6.08887  Sterimol/L: 14.4646 
 
 Surface and Volume Properties
  Accessible surface: 448.159  Positive charged surface: 237.317  Negative charged surface: 203.055  Volume: 235.5
  Hydrophobic surface: 305.19  Hydrophilic surface: 142.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00081295
ASINEX-ZINC00138363