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


PUBCHEM-ZINC00399497

 MMsINC code: MMs02675181
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(CC(NC(=O)C)C(O)=O)C
InChI:   InChI=1/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m1/s1

Download   format file 
Drug Similarity  |  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)=22.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: -0.75819  SlogP: -0.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874713  Sterimol/B1: 2.45824  Sterimol/B2: 2.54629  Sterimol/B3: 3.29442
  Sterimol/B4: 6.87445  Sterimol/L: 11.1504 
 
 Surface and Volume Properties
  Accessible surface: 371.219  Positive charged surface: 218.488  Negative charged surface: 152.732  Volume: 158
  Hydrophobic surface: 207.729  Hydrophilic surface: 163.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02675182
PUBCHEM-ZINC00399497