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


PUBCHEM-ZINC02030500

 MMsINC code: MMs02858858
Type: Neutral
Formula: C6H13ClN2O4S
SMILES:   ClCCNS(=O)(=O)CCC(N)C(O)=O
InChI:   InChI=1/C6H13ClN2O4S/c7-2-3-9-14(12,13)4-1-5(8)6(10)11/h5,9H,1-4,8H2,(H,10,11)/t5-/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)=8.68725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.699 g/mol  logS: -0.05325  SlogP: -1.0534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106194  Sterimol/B1: 3.36146  Sterimol/B2: 3.93999  Sterimol/B3: 3.99015
  Sterimol/B4: 4.53153  Sterimol/L: 13.7944 
 
 Surface and Volume Properties
  Accessible surface: 434.673  Positive charged surface: 229.292  Negative charged surface: 205.381  Volume: 195
  Hydrophobic surface: 131.476  Hydrophilic surface: 303.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.