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


PUBCHEM-ZINC06411537

 MMsINC code: MMs03714742
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(CC(NC=O)C(O)=O)CC
InChI:   InChI=1/C6H11NO3S/c1-2-11-3-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/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)=19.9435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: -0.97432  SlogP: -0.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701756  Sterimol/B1: 2.74574  Sterimol/B2: 2.9003  Sterimol/B3: 4.17878
  Sterimol/B4: 4.52723  Sterimol/L: 11.4987 
 
 Surface and Volume Properties
  Accessible surface: 374.061  Positive charged surface: 252.645  Negative charged surface: 121.416  Volume: 161.125
  Hydrophobic surface: 165.157  Hydrophilic surface: 208.904
 
 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


MMs03714743
PUBCHEM-ZINC06411537