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


APOLLO-ZINC00161701

 MMsINC code: MMs00046348
Type: Neutral
Formula: C14H16P2S2
SMILES:   S=P(P(=S)(C)c1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C14H16P2S2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h3-12H,1-2H3/t15-,16-/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)=80.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.362 g/mol  logS: -4.88018  SlogP: 3.771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127878  Sterimol/B1: 2.37481  Sterimol/B2: 2.38628  Sterimol/B3: 5.35819
  Sterimol/B4: 6.16053  Sterimol/L: 15.1406 
 
 Surface and Volume Properties
  Accessible surface: 513.059  Positive charged surface: 241.377  Negative charged surface: 271.681  Volume: 292.25
  Hydrophobic surface: 388.986  Hydrophilic surface: 124.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.