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


PUBCHEM-ZINC05651086

 MMsINC code: MMs03337354
Type: Neutral
Formula: C12H27O2PS2
SMILES:   SP(=S)(OC(CC)C)OCCCCCC(C)C
InChI:   InChI=1/C12H27O2PS2/c1-5-12(4)14-15(16,17)13-10-8-6-7-9-11(2)3/h11-12H,5-10H2,1-4H3,(H,16,17)/t12-/m1/s1

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)=12.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.452 g/mol  logS: -5.92631  SlogP: 5.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460381  Sterimol/B1: 2.24246  Sterimol/B2: 3.43755  Sterimol/B3: 4.89974
  Sterimol/B4: 6.0859  Sterimol/L: 18.3405 
 
 Surface and Volume Properties
  Accessible surface: 584.724  Positive charged surface: 384.623  Negative charged surface: 200.101  Volume: 300.875
  Hydrophobic surface: 402.375  Hydrophilic surface: 182.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.