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


CHEMBRIDGE-ZINC00282028

 MMsINC code: MMs00600849
Type: Neutral
Formula: C9H13O2PS
SMILES:   SC(P(O)(=O)c1ccccc1)(C)C
InChI:   InChI=1/C9H13O2PS/c1-9(2,13)12(10,11)8-6-4-3-5-7-8/h3-7,13H,1-2H3,(H,10,11)

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)=41.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.241 g/mol  logS: -2.53434  SlogP: 1.178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156097  Sterimol/B1: 3.67855  Sterimol/B2: 3.68303  Sterimol/B3: 3.71642
  Sterimol/B4: 3.88841  Sterimol/L: 11.5718 
 
 Surface and Volume Properties
  Accessible surface: 392.742  Positive charged surface: 195.298  Negative charged surface: 197.444  Volume: 197.875
  Hydrophobic surface: 259.525  Hydrophilic surface: 133.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.