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


TIMTEC-ZINC00036637

 MMsINC code: MMs03944717
Type: Neutral
Formula: C13H12O2S
SMILES:   s1cc(cc1)CC(C(O)=O)c1ccccc1
InChI:   InChI=1/C13H12O2S/c14-13(15)12(8-10-6-7-16-9-10)11-4-2-1-3-5-11/h1-7,9,12H,8H2,(H,14,15)/t12-/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)=52.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.303 g/mol  logS: -2.77343  SlogP: 3.15897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109082  Sterimol/B1: 2.6399  Sterimol/B2: 3.58653  Sterimol/B3: 3.63925
  Sterimol/B4: 4.20901  Sterimol/L: 13.4293 
 
 Surface and Volume Properties
  Accessible surface: 432.192  Positive charged surface: 220.028  Negative charged surface: 212.164  Volume: 219.125
  Hydrophobic surface: 364.329  Hydrophilic surface: 67.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03944718
TIMTEC-ZINC00036637