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


PUBCHEM-ZINC03590911

 MMsINC code: MMs03018012
Type: Neutral
Formula: C4H13N2O4PS
SMILES:   S(=O)(=[NH])(CCC(P(O)(O)=O)N)C
InChI:   InChI=1/C4H13N2O4PS/c1-12(6,10)3-2-4(5)11(7,8)9/h4,6H,2-3,5H2,1H3,(H2,7,8,9)/t4-,12-/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)=15.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.198 g/mol  logS: 1.06454  SlogP: -2.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116347  Sterimol/B1: 2.74976  Sterimol/B2: 3.32834  Sterimol/B3: 4.05763
  Sterimol/B4: 4.64974  Sterimol/L: 11.5744 
 
 Surface and Volume Properties
  Accessible surface: 384.272  Positive charged surface: 220.243  Negative charged surface: 164.029  Volume: 170.375
  Hydrophobic surface: 121.901  Hydrophilic surface: 262.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.