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


NCID-ZINC03796266

 MMsINC code: MMs02381023
Type: Neutral
Formula: C3H10NO4PS
SMILES:   S(P(O)(O)=O)CC(O)CN
InChI:   InChI=1/C3H10NO4PS/c4-1-3(5)2-10-9(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/t3-/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)=-29.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.156 g/mol  logS: 0.48636  SlogP: -1.9383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111212  Sterimol/B1: 2.73822  Sterimol/B2: 3.3385  Sterimol/B3: 3.58923
  Sterimol/B4: 3.89389  Sterimol/L: 11.1401 
 
 Surface and Volume Properties
  Accessible surface: 344.2  Positive charged surface: 217.893  Negative charged surface: 126.307  Volume: 143
  Hydrophobic surface: 88.9432  Hydrophilic surface: 255.2568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02381024
NCID-ZINC03796266