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


IBS-ZINC02276247

 MMsINC code: MMs01821920
Type: Neutral
Formula: C21H15ClN4O5S
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2Nc2cc(C(O)=O)c(O)cc2)cccc3)cc1
InChI:   InChI=1/C21H15ClN4O5S/c22-12-5-8-14(9-6-12)32(30,31)26-20-19(24-16-3-1-2-4-17(16)25-20)23-13-7-10-18(27)15(11-13)21(28)29/h1-11,27H,(H,23,24)(H,25,26)(H,28,29)

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)=113.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.893 g/mol  logS: -4.9305  SlogP: 4.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143567  Sterimol/B1: 2.47886  Sterimol/B2: 3.71535  Sterimol/B3: 6.30957
  Sterimol/B4: 9.50689  Sterimol/L: 16.5299 
 
 Surface and Volume Properties
  Accessible surface: 669.57  Positive charged surface: 318.487  Negative charged surface: 351.083  Volume: 382.25
  Hydrophobic surface: 427.37  Hydrophilic surface: 242.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01821921
IBS-ZINC02276247