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


NCID-ZINC05759223

 MMsINC code: MMs02495282
Type: Neutral
Formula: C6H14NO6PS
SMILES:   S(=O)(CCC(N)(C(O)=O)C)CP(O)(O)=O
InChI:   InChI=1/C6H14NO6PS/c1-6(7,5(8)9)2-3-15(13)4-14(10,11)12/h2-4,7H2,1H3,(H,8,9)(H2,10,11,12)/t6-,15-/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)=-0.291646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.219 g/mol  logS: 0.89665  SlogP: -2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905065  Sterimol/B1: 1.98519  Sterimol/B2: 3.10518  Sterimol/B3: 3.87034
  Sterimol/B4: 5.30003  Sterimol/L: 14.7266 
 
 Surface and Volume Properties
  Accessible surface: 441.882  Positive charged surface: 264.642  Negative charged surface: 177.239  Volume: 201.625
  Hydrophobic surface: 131.083  Hydrophilic surface: 310.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.