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


PUBCHEM-ZINC06482034

 MMsINC code: MMs03758403
Type: Ionized
Formula: C9H10NO4S2-
SMILES:   S(S(=O)(=O)[O-])C\C(=N\OC)\c1ccccc1
InChI:   InChI=1/C9H11NO4S2/c1-14-10-9(7-15-16(11,12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12,13)/p-1/b10-9-

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)=34.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -3.11321  SlogP: 1.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384076  Sterimol/B1: 2.42331  Sterimol/B2: 3.68141  Sterimol/B3: 4.22833
  Sterimol/B4: 8.86616  Sterimol/L: 10.49 
 
 Surface and Volume Properties
  Accessible surface: 435.21  Positive charged surface: 225.319  Negative charged surface: 209.891  Volume: 212.375
  Hydrophobic surface: 285.939  Hydrophilic surface: 149.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  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:


MMs03758402
PUBCHEM-ZINC06482034