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


NCID-ZINC01603180

 MMsINC code: MMs02255921
Type: Neutral
Formula: C14H16O3P2S2
SMILES:   S=P(OC)(OP(=S)(OC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H16O3P2S2/c1-15-18(20,13-9-5-3-6-10-13)17-19(21,16-2)14-11-7-4-8-12-14/h3-12H,1-2H3/t18-,19+

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)=52.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.359 g/mol  logS: -5.64386  SlogP: 3.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121095  Sterimol/B1: 2.45295  Sterimol/B2: 3.03501  Sterimol/B3: 5.51482
  Sterimol/B4: 7.33447  Sterimol/L: 14.1796 
 
 Surface and Volume Properties
  Accessible surface: 570.904  Positive charged surface: 325.951  Negative charged surface: 244.953  Volume: 311.875
  Hydrophobic surface: 476.648  Hydrophilic surface: 94.256
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.