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


ENAMINE-ZINC00161513

 MMsINC code: MMs01225916
Type: Neutral
Formula: C10H12O2S
SMILES:   S(CCC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

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)=17.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.75796  SlogP: 2.56182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156993  Sterimol/B1: 2.37743  Sterimol/B2: 2.51224  Sterimol/B3: 2.75136
  Sterimol/B4: 5.12371  Sterimol/L: 14.3342 
 
 Surface and Volume Properties
  Accessible surface: 413.152  Positive charged surface: 230.996  Negative charged surface: 182.156  Volume: 189.625
  Hydrophobic surface: 278.92  Hydrophilic surface: 134.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01225917
ENAMINE-ZINC00161513