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


ASINEX-ZINC01818802

 MMsINC code: MMs00258577
Type: Neutral
Formula: C7H13NO4S
SMILES:   S1(=O)(=O)CC(N(CC(O)=O)C)CC1
InChI:   InChI=1/C7H13NO4S/c1-8(4-7(9)10)6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H,9,10)/t6-/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)=41.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.25 g/mol  logS: 0.05395  SlogP: -0.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112066  Sterimol/B1: 2.21045  Sterimol/B2: 2.73124  Sterimol/B3: 3.76485
  Sterimol/B4: 5.3364  Sterimol/L: 12.0795 
 
 Surface and Volume Properties
  Accessible surface: 377.566  Positive charged surface: 236.628  Negative charged surface: 140.937  Volume: 172.875
  Hydrophobic surface: 205.673  Hydrophilic surface: 171.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.