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


IFLAB-ZINC04078553

 MMsINC code: MMs02013774
Type: Ionized
Formula: C11H5NO5S2-2
SMILES:   S(=O)([O-])c1cc(S(=O)[O-])c2NC(=O)c3c2c1ccc3
InChI:   InChI=1/C11H7NO5S2/c13-11-6-3-1-2-5-7(18(14)15)4-8(19(16)17)10(12-11)9(5)6/h1-4H,(H,12,13)(H,14,15)(H,16,17)/p-2

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)=59.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.295 g/mol  logS: -4.12939  SlogP: 0.8815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504714  Sterimol/B1: 3.08778  Sterimol/B2: 3.0895  Sterimol/B3: 4.13051
  Sterimol/B4: 6.19153  Sterimol/L: 10.9158 
 
 Surface and Volume Properties
  Accessible surface: 430.448  Positive charged surface: 174.326  Negative charged surface: 245.302  Volume: 216.375
  Hydrophobic surface: 208.844  Hydrophilic surface: 221.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02013773
IFLAB-ZINC04078553