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


NCID-ZINC01579929

 MMsINC code: MMs02237638
Type: Neutral
Formula: C7H16N2O3S
SMILES:   S(=O)(=[NH])(CCC(N)C(O)=O)CCC
InChI:   InChI=1/C7H16N2O3S/c1-2-4-13(9,12)5-3-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-,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)=36.868 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: 0.0740612  Sterimol/B1: 2.65117  Sterimol/B2: 3.58674  Sterimol/B3: 4.00154
  Sterimol/B4: 4.15563  Sterimol/L: 14.0808 
 
 Surface and Volume Properties
  Accessible surface: 416.505  Positive charged surface: 268.931  Negative charged surface: 147.574  Volume: 190.75
  Hydrophobic surface: 180.719  Hydrophilic surface: 235.786
 
 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: no related molecules available.