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


ACROSORGANICS-ZINC03861456

 MMsINC code: MMs00015936
Type: Ionized
Formula: C18H14N2O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2ccc(cc2C)C
)c1O
InChI:   InChI=1/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/p-2/b20-19+

Download   format file 
Drug Similarity  |  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)=71.2952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.449 g/mol  logS: -5.67118  SlogP: 3.38584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194961  Sterimol/B1: 3.08662  Sterimol/B2: 3.45347  Sterimol/B3: 5.01618
  Sterimol/B4: 8.05086  Sterimol/L: 16.489 
 
 Surface and Volume Properties
  Accessible surface: 617.827  Positive charged surface: 229.966  Negative charged surface: 376.598  Volume: 346.375
  Hydrophobic surface: 383.37  Hydrophilic surface: 234.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  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:


MMs00015935
ACROSORGANICS-ZINC03861456