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


PUBCHEM-ZINC03030589

 MMsINC code: MMs02983009
Type: Ionized
Formula: C7H6NO4S2-
SMILES:   s1ccc(SC(C(=O)[O-])C)c1[N+](=O)[O-]
InChI:   InChI=1/C7H7NO4S2/c1-4(7(9)10)14-5-2-3-13-6(5)8(11)12/h2-4H,1H3,(H,9,10)/p-1/t4-/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)=35.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.26 g/mol  logS: -3.74502  SlogP: 0.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109776  Sterimol/B1: 3.24944  Sterimol/B2: 3.44385  Sterimol/B3: 3.56171
  Sterimol/B4: 5.15805  Sterimol/L: 10.7391 
 
 Surface and Volume Properties
  Accessible surface: 374.816  Positive charged surface: 130.037  Negative charged surface: 244.778  Volume: 180.75
  Hydrophobic surface: 193.702  Hydrophilic surface: 181.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs02983008
PUBCHEM-ZINC03030589