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


ACROSORGANICS-ZINC01583445

 MMsINC code: MMs00009512
Type: Ionized
Formula: C8H17N2O6S2-
SMILES:   S(=O)(=O)([O-])CCN1CC[NH+](CC1)CCS(=O)(=O)[O-]
InChI:   InChI=1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-1

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)=29.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.364 g/mol  logS: 0.30509  SlogP: -3.7227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592919  Sterimol/B1: 2.36118  Sterimol/B2: 2.92639  Sterimol/B3: 3.71223
  Sterimol/B4: 4.97487  Sterimol/L: 15.7813 
 
 Surface and Volume Properties
  Accessible surface: 478.475  Positive charged surface: 251.144  Negative charged surface: 227.33  Volume: 236
  Hydrophobic surface: 222.154  Hydrophilic surface: 256.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 1
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs00009511
ACROSORGANICS-ZINC01583445