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


ACROSORGANICS-ZINC04261852

 MMsINC code: MMs00016932
Type: Ionized
Formula: C16H9ClN2O9S2-2
SMILES:   Clc1cc(N=Nc2c(O)c3c(cc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3O)c
(O)cc1
InChI:   InChI=1/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)/p-2/b19-18+

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)=61.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.838 g/mol  logS: -5.04718  SlogP: 2.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297282  Sterimol/B1: 3.07847  Sterimol/B2: 3.1697  Sterimol/B3: 4.24098
  Sterimol/B4: 6.434  Sterimol/L: 17.831 
 
 Surface and Volume Properties
  Accessible surface: 602.161  Positive charged surface: 174.038  Negative charged surface: 418.357  Volume: 335.5
  Hydrophobic surface: 301.198  Hydrophilic surface: 300.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00016931
ACROSORGANICS-ZINC04261852