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


ENAMINE-ZINC03888015

 MMsINC code: MMs01529132
Type: Neutral
Formula: C13H11O3S-
SMILES:   s1c(C)c(cc1C(=O)[O-])-c1ccc(OC)cc1
InChI:   InChI=1/C13H12O3S/c1-8-11(7-12(17-8)13(14)15)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)/p-1

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)=48.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -4.21155  SlogP: 2.09562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805014  Sterimol/B1: 2.17083  Sterimol/B2: 2.87766  Sterimol/B3: 3.67343
  Sterimol/B4: 6.94357  Sterimol/L: 15.3186 
 
 Surface and Volume Properties
  Accessible surface: 451.375  Positive charged surface: 243.705  Negative charged surface: 207.67  Volume: 228.5
  Hydrophobic surface: 351.395  Hydrophilic surface: 99.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01529133
ENAMINE-ZINC03888015