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


PUBCHEM-ZINC01256683

 MMsINC code: MMs02791377
Type: Ionized
Formula: C17H17O2S-
SMILES:   S(CC)c1ccc(cc1)-c1cc(ccc1)CCC(=O)[O-]
InChI:   InChI=1/C17H18O2S/c1-2-20-16-9-7-14(8-10-16)15-5-3-4-13(12-15)6-11-17(18)19/h3-5,7-10,12H,2,6,11H2,1H3,(H,18,19)/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)=45.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -5.33311  SlogP: 3.14807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381204  Sterimol/B1: 2.72988  Sterimol/B2: 3.42502  Sterimol/B3: 3.81916
  Sterimol/B4: 6.49735  Sterimol/L: 16.5069 
 
 Surface and Volume Properties
  Accessible surface: 559.974  Positive charged surface: 309.36  Negative charged surface: 246.044  Volume: 287.75
  Hydrophobic surface: 405.577  Hydrophilic surface: 154.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   
Parent related molecule:


MMs02791376
PUBCHEM-ZINC01256683