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


PUBCHEM-ZINC03631471

 MMsINC code: MMs03027698
Type: Ionized
Formula: C5H12NO2S-
SMILES:   S(=O)([O-])(=[NH])C(CCC)C
InChI:   InChI=1/C5H12NO2S/c1-3-4-5(2)9(6,7)8/h5H,3-4H2,1-2H3,(H-,6,7,8)/q-1/t5-/m0/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)=8.29075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.222 g/mol  logS: -1.18343  SlogP: 0.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127604  Sterimol/B1: 3.06839  Sterimol/B2: 3.35445  Sterimol/B3: 3.73412
  Sterimol/B4: 4.2871  Sterimol/L: 10.3687 
 
 Surface and Volume Properties
  Accessible surface: 322.929  Positive charged surface: 189.304  Negative charged surface: 133.625  Volume: 140.375
  Hydrophobic surface: 191.825  Hydrophilic surface: 131.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:  
   
Parent related molecule:


MMs03027697
PUBCHEM-ZINC03631471