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


PUBCHEM-ZINC03640436

 MMsINC code: MMs03031031
Type: Neutral
Formula: C12H21N2O4PS2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(OP(=S)(OCC)N(C)C)cc1
InChI:   InChI=1/C12H21N2O4PS2/c1-6-17-19(20,13(2)3)18-11-7-9-12(10-8-11)21(15,16)14(4)5/h7-10H,6H2,1-5H3/t19-/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)=42.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.416 g/mol  logS: -2.58038  SlogP: 2.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761505  Sterimol/B1: 2.26481  Sterimol/B2: 4.30103  Sterimol/B3: 4.50957
  Sterimol/B4: 5.49269  Sterimol/L: 16.986 
 
 Surface and Volume Properties
  Accessible surface: 559.97  Positive charged surface: 374.749  Negative charged surface: 185.22  Volume: 307.625
  Hydrophobic surface: 414.366  Hydrophilic surface: 145.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.