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


AURORAFEINCHEMIE-ZINC03956945

 MMsINC code: MMs00458667
Type: Neutral
Formula: C13H21OPS3
SMILES:   S(C(P(SCC)(SCC)=O)c1ccccc1)CC
InChI:   InChI=1/C13H21OPS3/c1-4-16-13(12-10-8-7-9-11-12)15(14,17-5-2)18-6-3/h7-11,13H,4-6H2,1-3H3/t13-/m0/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)=57.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.482 g/mol  logS: -4.932  SlogP: 5.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162415  Sterimol/B1: 2.1516  Sterimol/B2: 3.27145  Sterimol/B3: 4.74213
  Sterimol/B4: 9.05778  Sterimol/L: 12.1573 
 
 Surface and Volume Properties
  Accessible surface: 534.542  Positive charged surface: 325.3  Negative charged surface: 209.242  Volume: 304.125
  Hydrophobic surface: 393.4  Hydrophilic surface: 141.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.