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


SIAL-ZINC04528578

 MMsINC code: MMs03916956
Type: Neutral
Formula: C4H12NO2PS2
SMILES:   S(P(=S)(OCC)OCC)N
InChI:   InChI=1/C4H14NO2PS2/c1-3-6-8(9,10-5)7-4-2/h3-4H2,1-2H3,5H4

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)=122.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.251 g/mol  logS: -2.7088  SlogP: 1.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129431  Sterimol/B1: 2.39005  Sterimol/B2: 3.22774  Sterimol/B3: 5.34619
  Sterimol/B4: 5.41476  Sterimol/L: 12.2693 
 
 Surface and Volume Properties
  Accessible surface: 401.813  Positive charged surface: 252.248  Negative charged surface: 149.565  Volume: 177.75
  Hydrophobic surface: 182.278  Hydrophilic surface: 219.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.