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


PUBCHEM-ZINC05923810

 MMsINC code: MMs03445283
Type: Neutral
Formula: C7H16N2O3S
SMILES:   S(=O)(=[NH])(CCC(N)(CC)C(O)=O)C
InChI:   InChI=1/C7H16N2O3S/c1-3-7(8,6(10)11)4-5-13(2,9)12/h9H,3-5,8H2,1-2H3,(H,10,11)/t7-,13+/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)=48.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.282 g/mol  logS: -0.24907  SlogP: -0.3193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191831  Sterimol/B1: 2.31554  Sterimol/B2: 2.94142  Sterimol/B3: 3.97418
  Sterimol/B4: 5.8457  Sterimol/L: 12.1852 
 
 Surface and Volume Properties
  Accessible surface: 398.447  Positive charged surface: 245.064  Negative charged surface: 153.383  Volume: 187.25
  Hydrophobic surface: 179.983  Hydrophilic surface: 218.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03445284
PUBCHEM-ZINC05923810