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


PUBCHEM-ZINC03869658

 MMsINC code: MMs03078756
Type: Neutral
Formula: C6H13O7PS
SMILES:   S(CC1OC(OP(O)(O)=O)C(O)C1O)C
InChI:   InChI=1/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+,6+/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)=-17.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.203 g/mol  logS: 0.06541  SlogP: -2.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946872  Sterimol/B1: 2.64951  Sterimol/B2: 2.7424  Sterimol/B3: 3.5115
  Sterimol/B4: 6.25336  Sterimol/L: 13.0812 
 
 Surface and Volume Properties
  Accessible surface: 444.398  Positive charged surface: 268.892  Negative charged surface: 175.506  Volume: 197.5
  Hydrophobic surface: 178.396  Hydrophilic surface: 266.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03078757
PUBCHEM-ZINC03869658