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


PUBCHEM-ZINC05908885

 MMsINC code: MMs03440138
Type: Neutral
Formula: C12H15NO2S
SMILES:   S(CC)C/C(/O)=C/C(=O)Nc1ccccc1
InChI:   InChI=1/C12H15NO2S/c1-2-16-9-11(14)8-12(15)13-10-6-4-3-5-7-10/h3-8,14H,2,9H2,1H3,(H,13,15)/b11-8-

Download   format file 
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)=42.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -3.08596  SlogP: 2.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258085  Sterimol/B1: 2.20907  Sterimol/B2: 3.48132  Sterimol/B3: 3.85236
  Sterimol/B4: 4.20732  Sterimol/L: 17.3595 
 
 Surface and Volume Properties
  Accessible surface: 482.735  Positive charged surface: 294.173  Negative charged surface: 188.562  Volume: 230.125
  Hydrophobic surface: 351.705  Hydrophilic surface: 131.03
 
 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


MMs03440139
PUBCHEM-ZINC05908885


MMs03440141
PUBCHEM-ZINC05908885


MMs03440140
PUBCHEM-ZINC05908885


MMs03440142
PUBCHEM-ZINC05908885