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


PUBCHEM-ZINC05546226

 MMsINC code: MMs03303575
Type: Ionized
Formula: C10H11O2S-
SMILES:   SC(Cc1cc(ccc1)C)C(=O)[O-]
InChI:   InChI=1/C10H12O2S/c1-7-3-2-4-8(5-7)6-9(13)10(11)12/h2-5,9,13H,6H2,1H3,(H,11,12)/p-1/t9-/m1/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)=40.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -3.13858  SlogP: 0.58579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0709001  Sterimol/B1: 2.42699  Sterimol/B2: 2.96838  Sterimol/B3: 3.71203
  Sterimol/B4: 5.93836  Sterimol/L: 12.0021 
 
 Surface and Volume Properties
  Accessible surface: 391.231  Positive charged surface: 191.26  Negative charged surface: 199.97  Volume: 188.875
  Hydrophobic surface: 261.799  Hydrophilic surface: 129.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs03303574
PUBCHEM-ZINC05546226