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


IFLAB-ZINC04339994

 MMsINC code: MMs02044154
Type: Neutral
Formula: C10H20N2O4S
SMILES:   S1(=O)(=O)CC(NCCN2CCOCC2)C(O)C1
InChI:   InChI=1/C10H20N2O4S/c13-10-8-17(14,15)7-9(10)11-1-2-12-3-5-16-6-4-12/h9-11,13H,1-8H2/t9-,10+/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)=57.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.346 g/mol  logS: 0.39568  SlogP: -1.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877321  Sterimol/B1: 2.37495  Sterimol/B2: 3.46648  Sterimol/B3: 3.85448
  Sterimol/B4: 5.23621  Sterimol/L: 14.4739 
 
 Surface and Volume Properties
  Accessible surface: 473.465  Positive charged surface: 354.869  Negative charged surface: 118.596  Volume: 236.375
  Hydrophobic surface: 329.614  Hydrophilic surface: 143.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02044155
IFLAB-ZINC04339994